(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate

C20H24O4 — CID 163013326

IUPAC(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
SMILESC=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C2(C)CCC=C12
InChIInChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-12(3)14-8-7-9-20(14,17)5/h6,8,15-17H,3-4,7,9-10H2,1-2,5H3
InChIKeyOBAAEFQEMINIAB-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.65
Rot. Bonds2

About (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate

(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate (PubChem CID 163013326) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
PubChem CID163013326
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
SMILESC=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C2(C)CCC=C12
InChIInChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-12(3)14-8-7-9-20(14,17)5/h6,8,15-17H,3-4,7,9-10H2,1-2,5H3
InChIKeyOBAAEFQEMINIAB-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,5R,5aS,6S,8aS,9S,9aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 163019058
(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
CID 162853790
[(3aS,4S,5R,6R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162867190
[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162872278
(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 75053405
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921
[(3aR,4R,5E,9S,11aS)-9-acetyloxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 44588011
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
(4-ethenyl-4-methyl-3,8-dimethylidene-2,7-dioxo-5,5a,8a,8b-tetrahydro-3aH-furo[2,3-g][1]benzofuran-5-yl) 2-methylbut-2-enoate
CID 162998757

Frequently Asked Questions

What is the IUPAC name of (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate?
The IUPAC name of (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate (CID 163013326) is (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate?
The canonical SMILES for (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate is C=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C2(C)CCC=C12.
What is the InChIKey of (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate?
The InChIKey is OBAAEFQEMINIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-12(3)14-8-7-9-20(14,17)5/h6,8,15-17H,3-4,7,9-10H2,1-2,5H3.
What are the key properties of (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate?
(8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-methyl-1,5-dimethylidene-2-oxo-3a,4,7,8,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 163013326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).