9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione

C13H16O4 — CID 134867217

IUPAC9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)OC2CCC3CCC(=O)C3C(O)C12
InChIInChI=1S/C13H16O4/c1-6-10-9(17-13(6)16)5-3-7-2-4-8(14)11(7)12(10)15/h7,9-12,15H,1-5H2
InChIKeyPEPQNUKSHRRJDG-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.83
Rot. Bonds

About 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione

9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione (PubChem CID 134867217) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione
PubChem CID134867217
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)OC2CCC3CCC(=O)C3C(O)C12
InChIInChI=1S/C13H16O4/c1-6-10-9(17-13(6)16)5-3-7-2-4-8(14)11(7)12(10)15/h7,9-12,15H,1-5H2
InChIKeyPEPQNUKSHRRJDG-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.83
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

(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one
CID 139190613
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
CID 163103080
(3aS,6aR)-6-prop-1-en-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 130906170
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 75053458
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
(5E)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 5367515
(3aS,4R,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155802441
(3aR,4R,5E,9R,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163075602
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 25179931

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
The IUPAC name of 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione (CID 134867217) is 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione is C=C1C(=O)OC2CCC3CCC(=O)C3C(O)C12.
What is the InChIKey of 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
The InChIKey is PEPQNUKSHRRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6-10-9(17-13(6)16)5-3-7-2-4-8(14)11(7)12(10)15/h7,9-12,15H,1-5H2.
What are the key properties of 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione has a molecular weight of 236.27 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 134867217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).