2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol

C34H50O7SSi — CID 134982159

IUPAC2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol
SMILESC=C[C@@H]1OC(c2ccccc2)O[C@H](C(O)C([C@@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C2)S(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C34H50O7SSi/c1-9-27-23(2)31(40-33(39-27)24-16-12-10-13-17-24)30(35)32(42(36,37)26-18-14-11-15-19-26)25-20-21-28(29(22-25)38-6)41-43(7,8)34(3,4)5/h9-19,23,25,27-33,35H,1,20-22H2,2-8H3/t23-,25-,27+,28-,29-,30?,31+,32?,33?/m1/s1
InChIKeyXDXZPYNYMVSUOJ-LLZNUEGVSA-N
MW630.92 g/mol
LogP6.70
Rot. Bonds10

About 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol

2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol (PubChem CID 134982159) has the molecular formula C34H50O7SSi and a molecular weight of 630.92 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol
PubChem CID134982159
Molecular FormulaC34H50O7SSi
Molecular Weight630.92 g/mol
Exact Mass630.30
IUPAC Name2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol
SMILESC=C[C@@H]1OC(c2ccccc2)O[C@H](C(O)C([C@@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C2)S(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C34H50O7SSi/c1-9-27-23(2)31(40-33(39-27)24-16-12-10-13-17-24)30(35)32(42(36,37)26-18-14-11-15-19-26)25-20-21-28(29(22-25)38-6)41-43(7,8)34(3,4)5/h9-19,23,25,27-33,35H,1,20-22H2,2-8H3/t23-,25-,27+,28-,29-,30?,31+,32?,33?/m1/s1
InChIKeyXDXZPYNYMVSUOJ-LLZNUEGVSA-N
XLogP6.70
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.92
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-ol
CID 11309057
(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
CID 15521065
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
2-(Hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
CID 75046634
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844710
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844711
1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-1-[(2R,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-prop-2-enyloxolan-3-yl]propan-2-ol
CID 134852540
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol?
The IUPAC name of 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol (CID 134982159) is 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol is C=C[C@@H]1OC(c2ccccc2)O[C@H](C(O)C([C@@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C2)S(=O)(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol?
The InChIKey is XDXZPYNYMVSUOJ-LLZNUEGVSA-N. The full InChI is InChI=1S/C34H50O7SSi/c1-9-27-23(2)31(40-33(39-27)24-16-12-10-13-17-24)30(35)32(42(36,37)26-18-14-11-15-19-26)25-20-21-28(29(22-25)38-6)41-43(7,8)34(3,4)5/h9-19,23,25,27-33,35H,1,20-22H2,2-8H3/t23-,25-,27+,28-,29-,30?,31+,32?,33?/m1/s1.
What are the key properties of 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol?
2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol has a molecular weight of 630.92 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol is sourced from PubChem (CID 134982159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).