Methylinositol, (+/-)-
PubChem CID: 164619
Connections displayed (default: 10).
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| Compound Synonyms | D-Pinitol, 10284-63-6, Pinitol, 3-O-Methyl-D-chiro-inositol, D-ononitol, (+)-Pinitol, Inzitol, Methylinositol, D-(+)-Pinitol, 1-D-4-O-METHYL-MYO-INOSITOL, Pinit, (+)-Ononitol, Matezit, 484-68-4, 6090-97-7, Ononitol, Sennitol, D-chiro-Inositol, 3-O-methyl-, NIC5-15, 1D-4-O-Methyl-myo-inositol, Ononitol, (+)-, 1D-3-O-methyl-chiro-inositol, Pinitol, (+)-, Piniol, Pinitol b, 4-O-Methyl-myo-inositol, DL-Pinitol, Inositol, 3-O-methyl-, D-chiro-, N55OCE7X7M, (1r,2s,4s,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol, chiro-Inositol, 3-O-methyl-, 5D-5-O-Methyl-chiro-inositol, D-Myo-inositol, 4-O-methyl-, (1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, MFCD00216659, TF9HZN9T0M, D-3-o-methyl-chiro-inositol, Matezitol, Sennit, (+/-)-PINITOL, A998ME07KR, CHEMBL493737, CHEBI:28548, (1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentaol, (1R,2S,3S,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol, METHYLINOSITOL RACEMATE[MI], METHYLINOSITOL, (+/-)-, NSC 43336, NSC-43336, NSC-128700, Cathartomannitol, (1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol, (1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol, Pinitol soy, UNII-TF9HZN9T0M, UNII-N55OCE7X7M, UNII-A998ME07KR, Cathrtomannitol, 3-O-Methyl-D-chiro-inositol, Matezit, Pinit, Sennit, Sennitol, 6-methoxycyclohexane-1,2,3,4,5-pentaol, NSC 128700, D-Pinitol (Standard), D-Pinitol, 95%, PINITOL [NDI], PINITOL [MI], PINITOL [USP-RS], PINITOL [WHO-DD], 4-O-Methyl-D-chiro-inositol, METHYLINOSITOL RACEMATE, NDI 18 [FDMS], SCHEMBL464884, D-Pinitol, analytical standard, METHYLINOSITOL, (+)-, NDI 18, CHEMBL4303180, SCHEMBL12858655, SCHEMBL15269258, CHEBI:18266, HY-N0655R, DTXSID50883108, DTXSID601029635, DTXSID901337631, HY-N0655, BDBM50275563, s3870, AKOS006287560, AKOS015918369, AKOS025310137, BCP9000576, CCG-266530, DB12969, MM10123, MP04042, 3-O-METHYL-(+)-CHIRO-INOSITOL, SMP2_000168, AC-34710, CS-0009678, NS00073192, C03844, C06352, Q7094499, B326207B-40FC-4D9A-B39B-15AE90545A34, (1R,2S,3S,4S,5S,6S)-6-Methoxy-1,2,3,4,5-cyclohexanepentol, 3-O-METHYL-L,2,4 CIS-3,5,6 TRANS HEXAHYDROXYCYCLBHEXANOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | COC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in tarragon (Artemisia dracunculus). L-Pinitol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSCFFEYYQKSRSV-FEPQRWDDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.107 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.8 |
| Synonyms | (1R,2R,3S,4R,5S,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentol, 1L-3-O-methyl-chiro-inositol, 3-O-Methyl-L-chiro-inositol, L-Pinitol, (+)-pinitol, (1R,2S,3R,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentol, 1D-3-O-Methyl-chiro-inositol, 3-O-Methyl-D-chiro-inositol, 4-O-Methyl-D-chiro-inositol, 5D-5-O-Methyl-chiro-inositol, Cathartomannitol, D-(+)-pinitol, D-chiro-Inositol, 3-O-methyl-, D-Pinitol, Inositol, 3-O-methyl-, D-chiro-, Matezitol, Pinit, Pinitol, Pinitol, (+)-, Sennitol, Pinitol, (D)-isomer, (+)-pinitol, (+)pinitol, d-pinitol, pinitol, pinitol,d(+)- |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | Methylinositol, (+/-)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 1.0191653999999999 |
| Inchi | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 |
| Smiles | COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cyclohexanols |
| Np Classifier Superclass | Polyols |
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