[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate

C16H22O4 — CID 162948775

IUPAC[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C[C@H]1C
InChIInChI=1S/C16H22O4/c1-9-6-11-4-5-12-8-19-15(18)16(12,3)13(11)7-14(9)20-10(2)17/h4-5,9,11-14H,6-8H2,1-3H3/t9-,11+,12-,13+,14-,16+/m1/s1
InChIKeyXIFXKIDNRFETQY-TZIUIAMSSA-N
MW278.35 g/mol
LogP2.33
Rot. Bonds1

About [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate

[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate (PubChem CID 162948775) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate
PubChem CID162948775
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C[C@H]1C
InChIInChI=1S/C16H22O4/c1-9-6-11-4-5-12-8-19-15(18)16(12,3)13(11)7-14(9)20-10(2)17/h4-5,9,11-14H,6-8H2,1-3H3/t9-,11+,12-,13+,14-,16+/m1/s1
InChIKeyXIFXKIDNRFETQY-TZIUIAMSSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate?
The IUPAC name of [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate (CID 162948775) is [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate.
What is the SMILES notation for [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate?
The canonical SMILES for [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C[C@H]1C.
What is the InChIKey of [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate?
The InChIKey is XIFXKIDNRFETQY-TZIUIAMSSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-6-11-4-5-12-8-19-15(18)16(12,3)13(11)7-14(9)20-10(2)17/h4-5,9,11-14H,6-8H2,1-3H3/t9-,11+,12-,13+,14-,16+/m1/s1.
What are the key properties of [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate?
[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate has a molecular weight of 278.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate is sourced from PubChem (CID 162948775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).