(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one

C15H20O4 — CID 10706736

IUPAC(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one
SMILESCC1(C)C[C@H]2[C@@H]([C@H]1O)[C@@]1(C)C(=CC(=O)[C@]13CO3)[C@H]2O
InChIInChI=1S/C15H20O4/c1-13(2)5-7-10(12(13)18)14(3)8(11(7)17)4-9(16)15(14)6-19-15/h4,7,10-12,17-18H,5-6H2,1-3H3/t7-,10-,11-,12+,14+,15+/m0/s1
InChIKeyIIHIOYCXEQGRNN-LEOACPFKSA-N
MW264.32 g/mol
LogP0.67
Rot. Bonds

About (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one

(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one (PubChem CID 10706736) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one
PubChem CID10706736
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one
SMILESCC1(C)C[C@H]2[C@@H]([C@H]1O)[C@@]1(C)C(=CC(=O)[C@]13CO3)[C@H]2O
InChIInChI=1S/C15H20O4/c1-13(2)5-7-10(12(13)18)14(3)8(11(7)17)4-9(16)15(14)6-19-15/h4,7,10-12,17-18H,5-6H2,1-3H3/t7-,10-,11-,12+,14+,15+/m0/s1
InChIKeyIIHIOYCXEQGRNN-LEOACPFKSA-N
XLogP0.67
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one?
The IUPAC name of (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one (CID 10706736) is (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one?
The canonical SMILES for (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one is CC1(C)C[C@H]2[C@@H]([C@H]1O)[C@@]1(C)C(=CC(=O)[C@]13CO3)[C@H]2O.
What is the InChIKey of (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one?
The InChIKey is IIHIOYCXEQGRNN-LEOACPFKSA-N. The full InChI is InChI=1S/C15H20O4/c1-13(2)5-7-10(12(13)18)14(3)8(11(7)17)4-9(16)15(14)6-19-15/h4,7,10-12,17-18H,5-6H2,1-3H3/t7-,10-,11-,12+,14+,15+/m0/s1.
What are the key properties of (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one?
(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one has a molecular weight of 264.32 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one is sourced from PubChem (CID 10706736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).