[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate

C17H24O4 — CID 15957671

IUPAC[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3COC(=O)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,17+/m0/s1
InChIKeySHNYGCOMKCOSMW-AYMQEEERSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds1

About [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate

[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate (PubChem CID 15957671) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
PubChem CID15957671
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3COC(=O)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,17+/m0/s1
InChIKeySHNYGCOMKCOSMW-AYMQEEERSA-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

Analyze [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate?
The IUPAC name of [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate (CID 15957671) is [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate.
What is the SMILES notation for [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate?
The canonical SMILES for [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3COC(=O)C3=CC[C@H]2C1(C)C.
What is the InChIKey of [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate?
The InChIKey is SHNYGCOMKCOSMW-AYMQEEERSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,17+/m0/s1.
What are the key properties of [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate?
[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate 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 [(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate is sourced from PubChem (CID 15957671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).