Phytuberol
PubChem CID: 15601426
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| Compound Synonyms | Phytuberol, Desacetylphytuberin, UNII-Z77VOK36QF, Z77VOK36QF, 56857-64-8, DEACETYLPHYTUBERIN, 3aH-Furo(3,2-c)isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, (3aR,5aS,8R,9aR)-, 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, (3AR,5AS,8R,9AR)-, 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, (3AR-(3A.ALPHA.,5A.BETA.,8.BETA.,9AR*))-, 2-((3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo(2,3-i)(2)benzofuran-8-yl)propan-2-ol, 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-ol, SCHEMBL5912203, Q27295102, 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-ALPHA,ALPHA,3A,5A-TETRAMETHYL-, (3AR-(3AALPHA,5ABETA,8BETA,9AR*))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCCC2CCC3C1 |
| Np Classifier Class | Secoeudesmane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@@][C@@]C6)OC=C[C@@]5C)OC8)))))))C)))))O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OCCC2OCC3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1=CC2OCC3CCCCC32O1 |
| Inchi Key | ZOEXGOVAOFIZLY-FAAHXZRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | phytuberol |
| Esol Class | Soluble |
| Functional Groups | C1=COCC1, CO, COC |
| Compound Name | Phytuberol |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3/t11-,13+,14-,15-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@]13[C@@](C=CO3)(OC2)C)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114