[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate

C22H32O4 — CID 10784766

IUPAC[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C2=CCC3[C@](C)(CCC=C(C)C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C22H32O4/c1-14(2)8-6-11-21(4)12-7-13-22(5)17(21)10-9-16-18(22)20(25-15(3)23)26-19(16)24/h8-9,17-18,20H,6-7,10-13H2,1-5H3/t17?,18-,20-,21-,22+/m1/s1
InChIKeyCZQBUCHMTFCWEC-LVJXLUSPSA-N
MW360.49 g/mol
LogP4.94
Rot. Bonds4

About [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate

[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate (PubChem CID 10784766) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
PubChem CID10784766
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C2=CCC3[C@](C)(CCC=C(C)C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C22H32O4/c1-14(2)8-6-11-21(4)12-7-13-22(5)17(21)10-9-16-18(22)20(25-15(3)23)26-19(16)24/h8-9,17-18,20H,6-7,10-13H2,1-5H3/t17?,18-,20-,21-,22+/m1/s1
InChIKeyCZQBUCHMTFCWEC-LVJXLUSPSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
The IUPAC name of [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate (CID 10784766) is [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
The canonical SMILES for [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate is CC(=O)O[C@@H]1OC(=O)C2=CCC3[C@](C)(CCC=C(C)C)CCC[C@]3(C)[C@H]21.
What is the InChIKey of [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
The InChIKey is CZQBUCHMTFCWEC-LVJXLUSPSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)8-6-11-21(4)12-7-13-22(5)17(21)10-9-16-18(22)20(25-15(3)23)26-19(16)24/h8-9,17-18,20H,6-7,10-13H2,1-5H3/t17?,18-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
[(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,9aS,9bR)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate is sourced from PubChem (CID 10784766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).