(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione

C15H18O4 — CID 5367515

IUPAC(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
SMILESC=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+
InChIKeyVHFDUPDINCLGLT-SOFGYWHQSA-N
MW262.30 g/mol
LogP1.70
Rot. Bonds

About (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione

(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione (PubChem CID 5367515) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione.

Molecular Properties

Compound Name(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
PubChem CID5367515
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
SMILESC=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+
InChIKeyVHFDUPDINCLGLT-SOFGYWHQSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881065
[(3aS,4S,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881064
(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
(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,4S,10E,11aR)-4-hydroxy-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 14191269
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate
CID 162929318
(3aS,4R,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155802441
(3aR,4R,5E,9R,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163075602
(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
10-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 162955778
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228

Frequently Asked Questions

What is the IUPAC name of (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione?
The IUPAC name of (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione (CID 5367515) is (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione.
What is the SMILES notation for (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione?
The canonical SMILES for (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione is C=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1=O.
What is the InChIKey of (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione?
The InChIKey is VHFDUPDINCLGLT-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+.
What are the key properties of (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione?
(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione has a molecular weight of 262.30 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione is sourced from PubChem (CID 5367515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).