6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

C15H22O4 — CID 131751858

IUPAC6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1=CCC2(O)C1C1OC(=O)C(C)C1CCC2(C)O
InChIInChI=1S/C15H22O4/c1-8-4-7-15(18)11(8)12-10(5-6-14(15,3)17)9(2)13(16)19-12/h4,9-12,17-18H,5-7H2,1-3H3
InChIKeyVBQMPXNFLQSHMH-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds

About 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 131751858) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID131751858
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1=CCC2(O)C1C1OC(=O)C(C)C1CCC2(C)O
InChIInChI=1S/C15H22O4/c1-8-4-7-15(18)11(8)12-10(5-6-14(15,3)17)9(2)13(16)19-12/h4,9-12,17-18H,5-7H2,1-3H3
InChIKeyVBQMPXNFLQSHMH-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
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 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (CID 131751858) is 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is CC1=CCC2(O)C1C1OC(=O)C(C)C1CCC2(C)O.
What is the InChIKey of 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is VBQMPXNFLQSHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-7-15(18)11(8)12-10(5-6-14(15,3)17)9(2)13(16)19-12/h4,9-12,17-18H,5-7H2,1-3H3.
What are the key properties of 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a-dihydroxy-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 131751858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).