methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate

C17H24O4 — CID 500892

IUPACmethyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3CC(=O)O[C@@]3(C)C=C[C@@H]12
InChIInChI=1S/C17H24O4/c1-15-7-5-8-16(2,14(19)20-4)11(15)6-9-17(3)12(15)10-13(18)21-17/h6,9,11-12H,5,7-8,10H2,1-4H3/t11-,12?,15+,16+,17+/m1/s1
InChIKeyKRYGNOIQTMAIDR-ZJDSXEOWSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds1

About methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate

methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate (PubChem CID 500892) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate
PubChem CID500892
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3CC(=O)O[C@@]3(C)C=C[C@@H]12
InChIInChI=1S/C17H24O4/c1-15-7-5-8-16(2,14(19)20-4)11(15)6-9-17(3)12(15)10-13(18)21-17/h6,9,11-12H,5,7-8,10H2,1-4H3/t11-,12?,15+,16+,17+/m1/s1
InChIKeyKRYGNOIQTMAIDR-ZJDSXEOWSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate with MolForge

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Related Compounds

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Drimenin
CID 442202
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
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Cinnamolide
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(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e]isobenzofuran-7-yl] acetate
CID 15957671
Desoxyarticulin
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Oblongolide
CID 176630

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate?
The IUPAC name of methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate (CID 500892) is methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate.
What is the SMILES notation for methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate?
The canonical SMILES for methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)C3CC(=O)O[C@@]3(C)C=C[C@@H]12.
What is the InChIKey of methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate?
The InChIKey is KRYGNOIQTMAIDR-ZJDSXEOWSA-N. The full InChI is InChI=1S/C17H24O4/c1-15-7-5-8-16(2,14(19)20-4)11(15)6-9-17(3)12(15)10-13(18)21-17/h6,9,11-12H,5,7-8,10H2,1-4H3/t11-,12?,15+,16+,17+/m1/s1.
What are the key properties of methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate?
methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylate is sourced from PubChem (CID 500892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).