(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

C17H24O3 — CID 14448075

IUPAC(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@]3(OCC)OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H24O3/c1-5-19-17-10-16(4)8-6-7-11(2)13(16)9-14(17)12(3)15(18)20-17/h13H,2,5-10H2,1,3-4H3/t13-,16+,17-/m0/s1
InChIKeyJATCNILBQFTWFJ-XKQJLSEDSA-N
MW276.38 g/mol
LogP3.75
Rot. Bonds2

About (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 14448075) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID14448075
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@]3(OCC)OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H24O3/c1-5-19-17-10-16(4)8-6-7-11(2)13(16)9-14(17)12(3)15(18)20-17/h13H,2,5-10H2,1,3-4H3/t13-,16+,17-/m0/s1
InChIKeyJATCNILBQFTWFJ-XKQJLSEDSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (CID 14448075) is (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@]3(OCC)OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is JATCNILBQFTWFJ-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-19-17-10-16(4)8-6-7-11(2)13(16)9-14(17)12(3)15(18)20-17/h13H,2,5-10H2,1,3-4H3/t13-,16+,17-/m0/s1.
What are the key properties of (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 14448075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).