[(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate

C17H24O5 — CID 102117175

IUPAC[(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)C(=C(C)CC[C@H]2O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C17H24O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h9,11-13,15,19H,5-7H2,1-4H3/t9-,11-,12+,13+,15-,17-/m0/s1
InChIKeyPOMONEPZSUVQIV-DDJSZTFHSA-N
MW308.37 g/mol
LogP1.98
Rot. Bonds1

About [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate

[(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate (PubChem CID 102117175) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate
PubChem CID102117175
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)C(=C(C)CC[C@H]2O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C17H24O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h9,11-13,15,19H,5-7H2,1-4H3/t9-,11-,12+,13+,15-,17-/m0/s1
InChIKeyPOMONEPZSUVQIV-DDJSZTFHSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate?
The IUPAC name of [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate (CID 102117175) is [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate?
The canonical SMILES for [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)C(=C(C)CC[C@H]2O)[C@H]2OC(=O)[C@@H](C)[C@H]12.
What is the InChIKey of [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate?
The InChIKey is POMONEPZSUVQIV-DDJSZTFHSA-N. The full InChI is InChI=1S/C17H24O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h9,11-13,15,19H,5-7H2,1-4H3/t9-,11-,12+,13+,15-,17-/m0/s1.
What are the key properties of [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate?
[(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] acetate is sourced from PubChem (CID 102117175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).