(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate

C20H28O4 — CID 162951526

IUPAC(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate
SMILESC=C1C(=O)OC2CC3(C)C(=C(C)CCC3OC(=O)C(C)CC)CC12
InChIInChI=1S/C20H28O4/c1-6-11(2)18(21)24-17-8-7-12(3)15-9-14-13(4)19(22)23-16(14)10-20(15,17)5/h11,14,16-17H,4,6-10H2,1-3,5H3
InChIKeyODZCVPMDHQHNOP-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.95
Rot. Bonds3

About (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate

(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate (PubChem CID 162951526) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate
PubChem CID162951526
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate
SMILESC=C1C(=O)OC2CC3(C)C(=C(C)CCC3OC(=O)C(C)CC)CC12
InChIInChI=1S/C20H28O4/c1-6-11(2)18(21)24-17-8-7-12(3)15-9-14-13(4)19(22)23-16(14)10-20(15,17)5/h11,14,16-17H,4,6-10H2,1-3,5H3
InChIKeyODZCVPMDHQHNOP-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate with MolForge

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Related Compounds

(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
CID 162936230
(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 155512945
[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate
CID 14488518
[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162969101
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'R,15'R)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] (2S)-2-methylbutanoate
CID 124868241
[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylbutanoate
CID 51031748
[(3aR,4aR,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
CID 163014463
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate
CID 162881808

Frequently Asked Questions

What is the IUPAC name of (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate?
The IUPAC name of (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate (CID 162951526) is (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate.
What is the SMILES notation for (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate?
The canonical SMILES for (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate is C=C1C(=O)OC2CC3(C)C(=C(C)CCC3OC(=O)C(C)CC)CC12.
What is the InChIKey of (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate?
The InChIKey is ODZCVPMDHQHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-11(2)18(21)24-17-8-7-12(3)15-9-14-13(4)19(22)23-16(14)10-20(15,17)5/h11,14,16-17H,4,6-10H2,1-3,5H3.
What are the key properties of (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate?
(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate has a molecular weight of 332.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate is sourced from PubChem (CID 162951526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).