(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

C20H24O5 — CID 163004737

IUPAC(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
SMILESC=C1C(=O)OC2C3C(C)=CCC3=C(C)CC(OC(=O)C(=CC)CO)C12
InChIInChI=1S/C20H24O5/c1-5-13(9-21)20(23)24-15-8-11(3)14-7-6-10(2)16(14)18-17(15)12(4)19(22)25-18/h5-6,15-18,21H,4,7-9H2,1-3H3
InChIKeyFVFUKWZLGLEYBQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.62
Rot. Bonds3

About (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

(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 (PubChem CID 163004737) has the molecular formula C20H24O5 and a molecular weight of 344.41 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) 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) 2-(hydroxymethyl)but-2-enoate
PubChem CID163004737
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(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
SMILESC=C1C(=O)OC2C3C(C)=CCC3=C(C)CC(OC(=O)C(=CC)CO)C12
InChIInChI=1S/C20H24O5/c1-5-13(9-21)20(23)24-15-8-11(3)14-7-6-10(2)16(14)18-17(15)12(4)19(22)25-18/h5-6,15-18,21H,4,7-9H2,1-3H3
InChIKeyFVFUKWZLGLEYBQ-UHFFFAOYSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) 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) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 162970245
[(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
[(E)-2-[[(3aR,4R,6aR,7R,9aR,9bS)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162919776
[(E)-2-[[(3aR,4R,6aR,7S,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162919778
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 162890380
(9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 75051469
[(5R,6S,7S,11R,12S)-13-methyl-8-methylidene-3,9-dioxo-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-dien-6-yl] (E)-2-methylbut-2-enoate
CID 162887837
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 124875865
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 74036903
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
CID 163088599

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) 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) 2-(hydroxymethyl)but-2-enoate (CID 163004737) is (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.
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) 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) 2-(hydroxymethyl)but-2-enoate is C=C1C(=O)OC2C3C(C)=CCC3=C(C)CC(OC(=O)C(=CC)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) 2-(hydroxymethyl)but-2-enoate?
The InChIKey is FVFUKWZLGLEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-13(9-21)20(23)24-15-8-11(3)14-7-6-10(2)16(14)18-17(15)12(4)19(22)25-18/h5-6,15-18,21H,4,7-9H2,1-3H3.
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) 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) 2-(hydroxymethyl)but-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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) 2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 163004737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).