8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

C15H16O4 — CID 14589125

IUPAC8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)OC2C1CCC(C)=C1C(=O)C(O)=C(C)C12
InChIInChI=1S/C15H16O4/c1-6-4-5-9-7(2)15(18)19-14(9)11-8(3)12(16)13(17)10(6)11/h9,11,14,16H,2,4-5H2,1,3H3
InChIKeyDCCLQYGWMJHTAF-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.23
Rot. Bonds

About 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (PubChem CID 14589125) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID14589125
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)OC2C1CCC(C)=C1C(=O)C(O)=C(C)C12
InChIInChI=1S/C15H16O4/c1-6-4-5-9-7(2)15(18)19-14(9)11-8(3)12(16)13(17)10(6)11/h9,11,14,16H,2,4-5H2,1,3H3
InChIKeyDCCLQYGWMJHTAF-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate
CID 132525610
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(6S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
CID 6712213
(1S,2S,6S,12R,14S)-11-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one
CID 102437371
(3aS,9aS,9bS)-6-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14779605
(1S,2S,6S,12R,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one
CID 14355826
(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 71452444
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14589132
(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123281182
(3aS,6aR,7R,9aR,9bS)-7-methoxy-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162923857
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44572681

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (CID 14589125) is 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is C=C1C(=O)OC2C1CCC(C)=C1C(=O)C(O)=C(C)C12.
What is the InChIKey of 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is DCCLQYGWMJHTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-4-5-9-7(2)15(18)19-14(9)11-8(3)12(16)13(17)10(6)11/h9,11,14,16H,2,4-5H2,1,3H3.
What are the key properties of 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 260.29 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 14589125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).