(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

C14H20O3 — CID 10752302

IUPAC(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@H]2[C@@H]([C@H]1O)[C@]1(C)CC(=O)C=C1[C@H]2O
InChIInChI=1S/C14H20O3/c1-13(2)6-8-10(12(13)17)14(3)5-7(15)4-9(14)11(8)16/h4,8,10-12,16-17H,5-6H2,1-3H3/t8-,10-,11-,12+,14+/m0/s1
InChIKeyVBOFCGCENQCWNJ-FOGPFDJLSA-N
MW236.31 g/mol
LogP1.29
Rot. Bonds

About (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 10752302) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID10752302
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@H]2[C@@H]([C@H]1O)[C@]1(C)CC(=O)C=C1[C@H]2O
InChIInChI=1S/C14H20O3/c1-13(2)6-8-10(12(13)17)14(3)5-7(15)4-9(14)11(8)16/h4,8,10-12,16-17H,5-6H2,1-3H3/t8-,10-,11-,12+,14+/m0/s1
InChIKeyVBOFCGCENQCWNJ-FOGPFDJLSA-N
XLogP1.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (CID 10752302) is (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is CC1(C)C[C@H]2[C@@H]([C@H]1O)[C@]1(C)CC(=O)C=C1[C@H]2O.
What is the InChIKey of (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is VBOFCGCENQCWNJ-FOGPFDJLSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)6-8-10(12(13)17)14(3)5-7(15)4-9(14)11(8)16/h4,8,10-12,16-17H,5-6H2,1-3H3/t8-,10-,11-,12+,14+/m0/s1.
What are the key properties of (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 10752302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).