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

C16H22O4 — CID 11637688

IUPAC[(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1
InChIInChI=1S/C16H22O4/c1-10(17)19-8-11-3-6-14-12(7-11)4-5-13-9-20-15(18)16(13,14)2/h4-5,11-14H,3,6-9H2,1-2H3/t11-,12-,13+,14-,16-/m0/s1
InChIKeyXAWQKTLFXGDJQK-HAFSJTIUSA-N
MW278.35 g/mol
LogP2.33
Rot. Bonds2

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

[(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate (PubChem CID 11637688) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
PubChem CID11637688
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1
InChIInChI=1S/C16H22O4/c1-10(17)19-8-11-3-6-14-12(7-11)4-5-13-9-20-15(18)16(13,14)2/h4-5,11-14H,3,6-9H2,1-2H3/t11-,12-,13+,14-,16-/m0/s1
InChIKeyXAWQKTLFXGDJQK-HAFSJTIUSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
The IUPAC name of [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate (CID 11637688) is [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate.
What is the SMILES notation for [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
The canonical SMILES for [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1.
What is the InChIKey of [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
The InChIKey is XAWQKTLFXGDJQK-HAFSJTIUSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(17)19-8-11-3-6-14-12(7-11)4-5-13-9-20-15(18)16(13,14)2/h4-5,11-14H,3,6-9H2,1-2H3/t11-,12-,13+,14-,16-/m0/s1.
What are the key properties of [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
[(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate has a molecular weight of 278.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,7S,9aS,9bR)-9b-methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate is sourced from PubChem (CID 11637688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).