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

C19H26O6 — CID 162817360

IUPAC[(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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]1C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C19H26O6/c1-9-6-7-14(23-11(3)20)19(5)15(24-12(4)21)8-13-10(2)18(22)25-17(13)16(9)19/h6,10,13-17H,7-8H2,1-5H3/t10-,13-,14+,15-,16+,17-,19+/m0/s1
InChIKeyKCTHTUFPZVGRQO-GZVTUANZSA-N
MW350.41 g/mol
LogP2.40
Rot. Bonds2

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

[(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate (PubChem CID 162817360) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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,5S,5aR,6R,9aS,9bS)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
PubChem CID162817360
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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]1C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C19H26O6/c1-9-6-7-14(23-11(3)20)19(5)15(24-12(4)21)8-13-10(2)18(22)25-17(13)16(9)19/h6,10,13-17H,7-8H2,1-5H3/t10-,13-,14+,15-,16+,17-,19+/m0/s1
InChIKeyKCTHTUFPZVGRQO-GZVTUANZSA-N
XLogP2.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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,5S,5aR,6R,9aS,9bS)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate (CID 162817360) is [(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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]1C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate?
The InChIKey is KCTHTUFPZVGRQO-GZVTUANZSA-N. The full InChI is InChI=1S/C19H26O6/c1-9-6-7-14(23-11(3)20)19(5)15(24-12(4)21)8-13-10(2)18(22)25-17(13)16(9)19/h6,10,13-17H,7-8H2,1-5H3/t10-,13-,14+,15-,16+,17-,19+/m0/s1.
What are the key properties of [(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate?
[(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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 350.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5S,5aR,6R,9aS,9bS)-5-acetyloxy-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 162817360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).