3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane

C41H56O7SSi — CID 134945306

IUPAC3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
SMILESCOCOCC1CC2C[C@H](OCCS(=O)c3ccccc3)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C2C(OCOC)C1
InChIInChI=1S/C41H56O7SSi/c1-41(2,3)50(35-18-11-7-12-19-35,36-20-13-8-14-21-36)48-23-15-22-37-38(46-24-25-49(42)34-16-9-6-10-17-34)28-33-26-32(29-45-30-43-4)27-39(40(33)37)47-31-44-5/h6-14,16-21,32-33,38-39H,15,22-31H2,1-5H3/t32?,33?,38-,39?,49?/m0/s1
InChIKeyKUHPOUMNWATNNR-FJTHFHOXSA-N
MW721.05 g/mol
LogP6.87
Rot. Bonds19

About 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane

3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane (PubChem CID 134945306) has the molecular formula C41H56O7SSi and a molecular weight of 721.05 g/mol. Its IUPAC name is 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
PubChem CID134945306
Molecular FormulaC41H56O7SSi
Molecular Weight721.05 g/mol
Exact Mass720.35
IUPAC Name3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
SMILESCOCOCC1CC2C[C@H](OCCS(=O)c3ccccc3)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C2C(OCOC)C1
InChIInChI=1S/C41H56O7SSi/c1-41(2,3)50(35-18-11-7-12-19-35,36-20-13-8-14-21-36)48-23-15-22-37-38(46-24-25-49(42)34-16-9-6-10-17-34)28-33-26-32(29-45-30-43-4)27-39(40(33)37)47-31-44-5/h6-14,16-21,32-33,38-39H,15,22-31H2,1-5H3/t32?,33?,38-,39?,49?/m0/s1
InChIKeyKUHPOUMNWATNNR-FJTHFHOXSA-N
XLogP6.87
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
3-[(2S,5R,7R)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 135066935
[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethyl-7-[3-methyl-2-(3-phenylmethoxypropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]hept-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 154707384
3-[(2S,4R,6R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-tert-butyl-diphenylsilane
CID 161518504
(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol
CID 174100148
tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane
CID 10460547
CID 11445644
CID 11445644
CID 11491159
CID 11491159
[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 11966399
[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane
CID 44556409
3-[(2S,3aS,5R,7R)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 56590911
[(8R,9S)-8-(benzenesulfonyl)-6,8-dibenzyl-1,4-dioxaspiro[4.5]dec-6-en-9-yl]methoxy-tert-butyl-dimethylsilane
CID 99771607

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane?
The IUPAC name of 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane (CID 134945306) is 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane is COCOCC1CC2C[C@H](OCCS(=O)c3ccccc3)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C2C(OCOC)C1.
What is the InChIKey of 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane?
The InChIKey is KUHPOUMNWATNNR-FJTHFHOXSA-N. The full InChI is InChI=1S/C41H56O7SSi/c1-41(2,3)50(35-18-11-7-12-19-35,36-20-13-8-14-21-36)48-23-15-22-37-38(46-24-25-49(42)34-16-9-6-10-17-34)28-33-26-32(29-45-30-43-4)27-39(40(33)37)47-31-44-5/h6-14,16-21,32-33,38-39H,15,22-31H2,1-5H3/t32?,33?,38-,39?,49?/m0/s1.
What are the key properties of 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane?
3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane has a molecular weight of 721.05 g/mol, XLogP of 6.87, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134945306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).