6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

C15H22O4 — CID 163084151

IUPAC6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC=C1CC2OC(=O)C(C)C2CC2C1C(O)CC2(C)O
InChIInChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h8-13,16,18H,1,4-6H2,2-3H3
InChIKeyVFZMFAPMJCXZNH-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

About 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 163084151) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID163084151
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC=C1CC2OC(=O)C(C)C2CC2C1C(O)CC2(C)O
InChIInChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h8-13,16,18H,1,4-6H2,2-3H3
InChIKeyVFZMFAPMJCXZNH-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,5S,5aR,8S,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847975
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
(3S,3aS,6R,6aR,8S,9aR,9bS)-6,8-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15127109
[(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 162913366
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114442
(3aS,5aS,6S,8S,8aS,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 162953637
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(3S,3aR,4aS,5S,8aR,9aS)-3,5,8a-trimethyl-3a,4,4a,5,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,6-dione
CID 14414771
[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 163186789
1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 163044661
(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 162893257
[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate
CID 23255791

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The IUPAC name of 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (CID 163084151) is 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is C=C1CC2OC(=O)C(C)C2CC2C1C(O)CC2(C)O.
What is the InChIKey of 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is VFZMFAPMJCXZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h8-13,16,18H,1,4-6H2,2-3H3.
What are the key properties of 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 163084151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).