(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one

C15H22O4 — CID 162923863

IUPAC(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12-,13-,14+/m0/s1
InChIKeyLLPYDSMSNNUQCD-VIRWYYHKSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds

About (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one

(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 162923863) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID162923863
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12-,13-,14+/m0/s1
InChIKeyLLPYDSMSNNUQCD-VIRWYYHKSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eupatolide
CID 5281460
Inulicin
CID 75528891
Eupatoriopicrin
CID 5281461
11beta,13-Dihydro-8-deoxylactucin
CID 14163574
Deacetylmatricarin
CID 6713966
Urospermal
CID 14287067
6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 23928111
Deacetylinulicin
CID 25018670
Lactucin
CID 442266
7-Quinolinamine, 1,2,3,4-tetrahydro-4,4-dimethyl-
CID 3756497
8-Deoxylactucin
CID 442196
Arctiopicrin
CID 5281423

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one (CID 162923863) is (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one is C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H]1O.
What is the InChIKey of (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is LLPYDSMSNNUQCD-VIRWYYHKSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12-,13-,14+/m0/s1.
What are the key properties of (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one?
(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 162923863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).