(6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C15H22O4 — CID 131751828

IUPAC(6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C/C2OC(=O)C(C)C2CC/C(CO)=C\CC1O
InChIInChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+
InChIKeyKUERQAIAYCRGOB-WHIYXEERSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds1

About (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

(6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 131751828) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID131751828
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C/C2OC(=O)C(C)C2CC/C(CO)=C\CC1O
InChIInChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+
InChIKeyKUERQAIAYCRGOB-WHIYXEERSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 131751828) is (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C/C2OC(=O)C(C)C2CC/C(CO)=C\CC1O.
What is the InChIKey of (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is KUERQAIAYCRGOB-WHIYXEERSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+.
What are the key properties of (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10Z)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 131751828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).