(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

C20H24O6 — CID 162970245

IUPAC(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C3C(C)=CCC3=C(C)CC(OC(=O)C(=CCO)CO)C12
InChIInChI=1S/C20H24O6/c1-10-4-5-14-11(2)8-15(25-20(24)13(9-22)6-7-21)17-12(3)19(23)26-18(17)16(10)14/h4,6,15-18,21-22H,3,5,7-9H2,1-2H3
InChIKeyOPVVAVBJTXAZFL-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.59
Rot. Bonds4

About (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 162970245) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID162970245
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C3C(C)=CCC3=C(C)CC(OC(=O)C(=CCO)CO)C12
InChIInChI=1S/C20H24O6/c1-10-4-5-14-11(2)8-15(25-20(24)13(9-22)6-7-21)17-12(3)19(23)26-18(17)16(10)14/h4,6,15-18,21-22H,3,5,7-9H2,1-2H3
InChIKeyOPVVAVBJTXAZFL-UHFFFAOYSA-N
XLogP1.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate with MolForge

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Related Compounds

(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 163004737
(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163050011
[(3aR,4R,6aR,7R,9aR,9bR)-7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163050012
[(1S,2S,4R,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 71964096
[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 5281453
[(4R,6Z,9R,10E,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44634644
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163062277
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44582777
[(3aR,4R,6R,6aS,9aR,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162986140
[(3aR,4R,6S,6aS,9aR,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162986141
[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 14543611
(9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2,4-dihydroxybut-2-enoate
CID 162845319

Frequently Asked Questions

What is the IUPAC name of (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate (CID 162970245) is (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)OC2C3C(C)=CCC3=C(C)CC(OC(=O)C(=CCO)CO)C12.
What is the InChIKey of (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The InChIKey is OPVVAVBJTXAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-10-4-5-14-11(2)8-15(25-20(24)13(9-22)6-7-21)17-12(3)19(23)26-18(17)16(10)14/h4,6,15-18,21-22H,3,5,7-9H2,1-2H3.
What are the key properties of (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 162970245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).