ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate

C32H54O5SSi — CID 101088602

IUPACethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H]2C(CCCC(C)(C)O[Si](CC)(CC)CC)(S(=O)(=O)c3ccccc3)CCC[C@@]12C
InChIInChI=1S/C32H54O5SSi/c1-8-36-29(33)25-26-19-20-28-31(26,7)22-16-24-32(28,38(34,35)27-17-13-12-14-18-27)23-15-21-30(5,6)37-39(9-2,10-3)11-4/h12-14,17-18,26,28H,8-11,15-16,19-25H2,1-7H3/t26-,28-,31-,32?/m0/s1
InChIKeyJBXGYCWPCBIOSF-OATABOGNSA-N
MW578.93 g/mol
LogP8.34
Rot. Bonds14

About ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate

ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate (PubChem CID 101088602) has the molecular formula C32H54O5SSi and a molecular weight of 578.93 g/mol. Its IUPAC name is ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
PubChem CID101088602
Molecular FormulaC32H54O5SSi
Molecular Weight578.93 g/mol
Exact Mass578.35
IUPAC Nameethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H]2C(CCCC(C)(C)O[Si](CC)(CC)CC)(S(=O)(=O)c3ccccc3)CCC[C@@]12C
InChIInChI=1S/C32H54O5SSi/c1-8-36-29(33)25-26-19-20-28-31(26,7)22-16-24-32(28,38(34,35)27-17-13-12-14-18-27)23-15-21-30(5,6)37-39(9-2,10-3)11-4/h12-14,17-18,26,28H,8-11,15-16,19-25H2,1-7H3/t26-,28-,31-,32?/m0/s1
InChIKeyJBXGYCWPCBIOSF-OATABOGNSA-N
XLogP8.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate with MolForge

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Related Compounds

(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 134864914
2-O,2-O'-diethyl 4-O-methyl (3aS,4S,5R,7aR)-5-(benzenesulfonyl)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4-tricarboxylate
CID 134947947
ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
CID 100974764
ethyl 2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]acetate
CID 101088600
[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-1-[tert-butyl(dimethyl)silyl]-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
CID 88334865
[(1S)-7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-7a-[tert-butyl(dimethyl)silyl]-1,3,6-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
CID 88335116
[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
CID 173313528
(5R,5aS,7aR,8R,10aS,10bS)-5-[(2S)-3-(benzenesulfonyl)-2-hydroxypropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one
CID 10674149
(5R,5aS,7aR,8R,10aS,10bS)-5-[3-(benzenesulfonyl)-2-oxopropyl]-5,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,5a,6,7,8,9,10,10a,10b-decahydroindeno[5,4-c]oxepin-3-one
CID 10745127
methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
CID 10769507
3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
CID 11036524
methyl (5S)-5-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 11384230

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate (CID 101088602) is ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@@H]1CC[C@@H]2C(CCCC(C)(C)O[Si](CC)(CC)CC)(S(=O)(=O)c3ccccc3)CCC[C@@]12C.
What is the InChIKey of ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
The InChIKey is JBXGYCWPCBIOSF-OATABOGNSA-N. The full InChI is InChI=1S/C32H54O5SSi/c1-8-36-29(33)25-26-19-20-28-31(26,7)22-16-24-32(28,38(34,35)27-17-13-12-14-18-27)23-15-21-30(5,6)37-39(9-2,10-3)11-4/h12-14,17-18,26,28H,8-11,15-16,19-25H2,1-7H3/t26-,28-,31-,32?/m0/s1.
What are the key properties of ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate has a molecular weight of 578.93 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 101088602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).