(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one

C16H22O4 — CID 23928098

IUPAC(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one
SMILESC=C1CCC2=C(C)C(=O)OC2(OC)C/C(C)=C/CC1O
InChIInChI=1S/C16H22O4/c1-10-5-8-14(17)11(2)6-7-13-12(3)15(18)20-16(13,9-10)19-4/h5,14,17H,2,6-9H2,1,3-4H3/b10-5+
InChIKeyIUWJLCKABCNTBH-BJMVGYQFSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds1

About (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one

(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one (PubChem CID 23928098) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one
PubChem CID23928098
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one
SMILESC=C1CCC2=C(C)C(=O)OC2(OC)C/C(C)=C/CC1O
InChIInChI=1S/C16H22O4/c1-10-5-8-14(17)11(2)6-7-13-12(3)15(18)20-16(13,9-10)19-4/h5,14,17H,2,6-9H2,1,3-4H3/b10-5+
InChIKeyIUWJLCKABCNTBH-BJMVGYQFSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one?
The IUPAC name of (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one (CID 23928098) is (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one?
The canonical SMILES for (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one is C=C1CCC2=C(C)C(=O)OC2(OC)C/C(C)=C/CC1O.
What is the InChIKey of (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one?
The InChIKey is IUWJLCKABCNTBH-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-5-8-14(17)11(2)6-7-13-12(3)15(18)20-16(13,9-10)19-4/h5,14,17H,2,6-9H2,1,3-4H3/b10-5+.
What are the key properties of (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one?
(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one has a molecular weight of 278.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 23928098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).