2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane

C25H40O6SSi — CID 134970403

IUPAC2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H40O6SSi/c1-7-21-22(14-18-29-33(5,6)24(2,3)4)30-25(16-11-17-28-25)31-23(21)15-19-32(26,27)20-12-9-8-10-13-20/h7-10,12-13,21-23H,1,11,14-19H2,2-6H3/t21-,22-,23-,25?/m0/s1
InChIKeyUBRMIMVBCFIEHJ-VMJHHUBKSA-N
MW496.74 g/mol
LogP5.31
Rot. Bonds9

About 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane

2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 134970403) has the molecular formula C25H40O6SSi and a molecular weight of 496.74 g/mol. Its IUPAC name is 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID134970403
Molecular FormulaC25H40O6SSi
Molecular Weight496.74 g/mol
Exact Mass496.23
IUPAC Name2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H40O6SSi/c1-7-21-22(14-18-29-33(5,6)24(2,3)4)30-25(16-11-17-28-25)31-23(21)15-19-32(26,27)20-12-9-8-10-13-20/h7-10,12-13,21-23H,1,11,14-19H2,2-6H3/t21-,22-,23-,25?/m0/s1
InChIKeyUBRMIMVBCFIEHJ-VMJHHUBKSA-N
XLogP5.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
CID 11103057
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
CID 11491406
(2S,3S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-ol
CID 11787051
[(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl]oxy-tert-butyl-dimethylsilane
CID 13845490
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
CID 101161741
[(4S)-5-(benzenesulfonyl)-4-but-3-enoxy-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methoxy-tert-butyl-dimethylsilane
CID 134840173

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane (CID 134970403) is 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane is C=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is UBRMIMVBCFIEHJ-VMJHHUBKSA-N. The full InChI is InChI=1S/C25H40O6SSi/c1-7-21-22(14-18-29-33(5,6)24(2,3)4)30-25(16-11-17-28-25)31-23(21)15-19-32(26,27)20-12-9-8-10-13-20/h7-10,12-13,21-23H,1,11,14-19H2,2-6H3/t21-,22-,23-,25?/m0/s1.
What are the key properties of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 496.74 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)ethyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134970403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).