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

C15H20O3 — CID 162963245

IUPAC(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]12
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13-,14+/m0/s1
InChIKeyFRDLPOYYWWRSPZ-MHCGRXEOSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds

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

(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 162963245) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID162963245
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]12
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13-,14+/m0/s1
InChIKeyFRDLPOYYWWRSPZ-MHCGRXEOSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 5367515
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate
CID 162929318
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-(hydroxymethyl)prop-2-enoate
CID 162891047
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
CID 101311664
(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
CID 163044755
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one (CID 162963245) is (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]12.
What is the InChIKey of (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is FRDLPOYYWWRSPZ-MHCGRXEOSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13-,14+/m0/s1.
What are the key properties of (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one?
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 162963245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).