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

C17H22O4 — CID 14589094

IUPAC[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C17H22O4/c1-9-7-12(20-11(3)18)8-17(4)6-5-13-10(2)16(19)21-15(13)14(9)17/h12-13,15H,2,5-8H2,1,3-4H3/t12-,13-,15+,17-/m0/s1
InChIKeyDNUVCKQEOUHKDL-LBEHMCEESA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds1

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

[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate (PubChem CID 14589094) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate
PubChem CID14589094
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C17H22O4/c1-9-7-12(20-11(3)18)8-17(4)6-5-13-10(2)16(19)21-15(13)14(9)17/h12-13,15H,2,5-8H2,1,3-4H3/t12-,13-,15+,17-/m0/s1
InChIKeyDNUVCKQEOUHKDL-LBEHMCEESA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate?
The IUPAC name of [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate (CID 14589094) is [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate.
What is the SMILES notation for [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate?
The canonical SMILES for [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate is C=C1C(=O)O[C@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate?
The InChIKey is DNUVCKQEOUHKDL-LBEHMCEESA-N. The full InChI is InChI=1S/C17H22O4/c1-9-7-12(20-11(3)18)8-17(4)6-5-13-10(2)16(19)21-15(13)14(9)17/h12-13,15H,2,5-8H2,1,3-4H3/t12-,13-,15+,17-/m0/s1.
What are the key properties of [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate?
[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate is sourced from PubChem (CID 14589094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).