[(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate

C22H28O5S — CID 23242511

IUPAC[(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate
SMILESCC1=CC[C@H]2[C@H](C)C(=O)O[C@@]23[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC[C@@H]13
InChIInChI=1S/C22H28O5S/c1-13-5-9-17(10-6-13)28(24,25)27-20-15(3)8-11-18-14(2)7-12-19-16(4)21(23)26-22(18,19)20/h5-7,9-10,15-16,18-20H,8,11-12H2,1-4H3/t15-,16+,18+,19+,20-,22-/m1/s1
InChIKeyFFHFPSRAHBOCRN-KQMANQECSA-N
MW404.53 g/mol
LogP4.01
Rot. Bonds3

About [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate

[(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate (PubChem CID 23242511) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate
PubChem CID23242511
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate
SMILESCC1=CC[C@H]2[C@H](C)C(=O)O[C@@]23[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC[C@@H]13
InChIInChI=1S/C22H28O5S/c1-13-5-9-17(10-6-13)28(24,25)27-20-15(3)8-11-18-14(2)7-12-19-16(4)21(23)26-22(18,19)20/h5-7,9-10,15-16,18-20H,8,11-12H2,1-4H3/t15-,16+,18+,19+,20-,22-/m1/s1
InChIKeyFFHFPSRAHBOCRN-KQMANQECSA-N
XLogP4.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate (CID 23242511) is [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate is CC1=CC[C@H]2[C@H](C)C(=O)O[C@@]23[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC[C@@H]13.
What is the InChIKey of [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate?
The InChIKey is FFHFPSRAHBOCRN-KQMANQECSA-N. The full InChI is InChI=1S/C22H28O5S/c1-13-5-9-17(10-6-13)28(24,25)27-20-15(3)8-11-18-14(2)7-12-19-16(4)21(23)26-22(18,19)20/h5-7,9-10,15-16,18-20H,8,11-12H2,1-4H3/t15-,16+,18+,19+,20-,22-/m1/s1.
What are the key properties of [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate?
[(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate has a molecular weight of 404.53 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS,9R,10R,10aS)-3,6,9-trimethyl-2-oxo-3,3a,4,6a,7,8,9,10-octahydrobenzo[h][1]benzofuran-10-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23242511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).