1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one

C15H20O4 — CID 540389

IUPAC1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one
SMILESCC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O
InChIInChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3
InChIKeySEYJJRRZTHFAPX-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds

About 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one

1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one (PubChem CID 540389) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one
PubChem CID540389
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one
SMILESCC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O
InChIInChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3
InChIKeySEYJJRRZTHFAPX-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.68
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 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one?
The IUPAC name of 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one (CID 540389) is 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one.
What is the SMILES notation for 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one?
The canonical SMILES for 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one is CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O.
What is the InChIKey of 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one?
The InChIKey is SEYJJRRZTHFAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3.
What are the key properties of 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one?
1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one has a molecular weight of 264.32 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one is sourced from PubChem (CID 540389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).