[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate

C17H24O4 — CID 14413708

IUPAC[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h5,10,12-15H,6-8H2,1-4H3/t10-,12-,13-,14+,15-,17-/m0/s1
InChIKeyNESWKHBGLOAXDL-AHDJHLLFSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds1

About [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate

[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate (PubChem CID 14413708) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
PubChem CID14413708
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h5,10,12-15H,6-8H2,1-4H3/t10-,12-,13-,14+,15-,17-/m0/s1
InChIKeyNESWKHBGLOAXDL-AHDJHLLFSA-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 [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate?
The IUPAC name of [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate (CID 14413708) is [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate?
The InChIKey is NESWKHBGLOAXDL-AHDJHLLFSA-N. The full InChI is InChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h5,10,12-15H,6-8H2,1-4H3/t10-,12-,13-,14+,15-,17-/m0/s1.
What are the key properties of [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate?
[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-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 [(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 14413708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).