5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C15H20O3 — CID 163030323

IUPAC5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)C(O)CC12
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h6-7,12-14,16H,3-5,8H2,1-2H3
InChIKeyCHKPFVHCBRAVJP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds

About 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 163030323) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID163030323
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)C(O)CC12
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h6-7,12-14,16H,3-5,8H2,1-2H3
InChIKeyCHKPFVHCBRAVJP-UHFFFAOYSA-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 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one with MolForge

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Related Compounds

Costunolide
CID 5281437
Eupatolide
CID 5281460
Cnicin
CID 5281435
Eupatoriopicrin
CID 5281461
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
Urospermal
CID 14287067
6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 23928111
Ccris 6754
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
miller-9Z-enolide
CID 12015910
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 163030323) is 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)OC2C=C(C)CCC=C(C)C(O)CC12.
What is the InChIKey of 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is CHKPFVHCBRAVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h6-7,12-14,16H,3-5,8H2,1-2H3.
What are the key properties of 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-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 5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 163030323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).