[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate

C34H50O15SSi — CID 134871847

IUPAC[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1S[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H50O15SSi/c1-17(2)34(7,8)51(9,10)49-32-25(47-30(40)22-14-12-11-13-15-22)24(39)29(23(46-32)16-42-18(3)35)50-33-28(45-21(6)38)26(43-19(4)36)27(31(41)48-33)44-20(5)37/h11-15,17,23-29,31-33,39,41H,16H2,1-10H3/t23-,24-,25-,26-,27+,28+,29-,31-,32+,33+/m1/s1
InChIKeyCWHTXKPHPOHSQV-UWEUJHIMSA-N
MW758.91 g/mol
LogP3.09
Rot. Bonds13

About [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate (PubChem CID 134871847) has the molecular formula C34H50O15SSi and a molecular weight of 758.91 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate
PubChem CID134871847
Molecular FormulaC34H50O15SSi
Molecular Weight758.91 g/mol
Exact Mass758.26
IUPAC Name[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1S[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H50O15SSi/c1-17(2)34(7,8)51(9,10)49-32-25(47-30(40)22-14-12-11-13-15-22)24(39)29(23(46-32)16-42-18(3)35)50-33-28(45-21(6)38)26(43-19(4)36)27(31(41)48-33)44-20(5)37/h11-15,17,23-29,31-33,39,41H,16H2,1-10H3/t23-,24-,25-,26-,27+,28+,29-,31-,32+,33+/m1/s1
InChIKeyCWHTXKPHPOHSQV-UWEUJHIMSA-N
XLogP3.09
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

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CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate
CID 134888876
[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
CID 10576251
2-(Trimethylsilyl)ethyl 6-O-benzoyl-beta-D-galactopyranoside
CID 11036412
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
CID 57008700
[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10677517
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10820373
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11016957
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
CID 11204201

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate (CID 134871847) is [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1S[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate?
The InChIKey is CWHTXKPHPOHSQV-UWEUJHIMSA-N. The full InChI is InChI=1S/C34H50O15SSi/c1-17(2)34(7,8)51(9,10)49-32-25(47-30(40)22-14-12-11-13-15-22)24(39)29(23(46-32)16-42-18(3)35)50-33-28(45-21(6)38)26(43-19(4)36)27(31(41)48-33)44-20(5)37/h11-15,17,23-29,31-33,39,41H,16H2,1-10H3/t23-,24-,25-,26-,27+,28+,29-,31-,32+,33+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate?
[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate has a molecular weight of 758.91 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 134871847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).