1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one
PubChem CID: 101108
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| Compound Synonyms | NSC626370, 1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one, NSC-626370, Neuro_000257, Spiro[cyclopropane-1, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S,6'R)-, Spiro[cyclopropane-1, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S-trans)-, Spiro[cyclopropane-1, 2',3'-dihydro-3'.beta.,6'.alpha.-dihydroxy- 2',2',4',6'-tetramethyl-, NCI60_008312, 1,5-dihydroxy-2,2,5,7-tetramethyl-spiro[1H-indene-6,1'-cyclopropane]-4-one, 3',6'-dihydroxy-2',2',4',6'-tetramethyl-2',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'(6'H)-one, Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2(CC2)CC2CCCC12 |
| Np Classifier Class | Illudane sesquiterpenoids |
| Deep Smiles | OCC=CC)CCC=O)C6=CC9C)C)))))C)O))CC3 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2(CC2)CC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | O=C1CC2(C=C3CCC=C13)CC2 |
| Inchi Key | QVMDIQLUNODCTG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | c15h24o3 |
| Esol Class | Very soluble |
| Functional Groups | CC1=C2CCC=C2C(=O)CC1, CO |
| Compound Name | 1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3 |
| Smiles | CC1=C2C(C(C=C2C(=O)C(C13CC3)(C)O)(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 Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060312