[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate

C37H48O8SSi — CID 45273835

IUPAC[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H48O8SSi/c1-7-23-40-36(39)44-33-32(41-25-27-17-11-8-12-18-27)30(24-38)43-35(45-47(5,6)37(2,3)4)34(33)42-31(28-19-13-9-14-20-28)26-46-29-21-15-10-16-22-29/h7-22,30-35,38H,1,23-26H2,2-6H3/t30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyHCFILWZRFBBVNK-SINQKJEZSA-N
MW680.94 g/mol
LogP7.94
Rot. Bonds15

About [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate

[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate (PubChem CID 45273835) has the molecular formula C37H48O8SSi and a molecular weight of 680.94 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate
PubChem CID45273835
Molecular FormulaC37H48O8SSi
Molecular Weight680.94 g/mol
Exact Mass680.28
IUPAC Name[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H48O8SSi/c1-7-23-40-36(39)44-33-32(41-25-27-17-11-8-12-18-27)30(24-38)43-35(45-47(5,6)37(2,3)4)34(33)42-31(28-19-13-9-14-20-28)26-46-29-21-15-10-16-22-29/h7-22,30-35,38H,1,23-26H2,2-6H3/t30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyHCFILWZRFBBVNK-SINQKJEZSA-N
XLogP7.94
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-ol
CID 11476506
4,5-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-ol
CID 14215325
(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol
CID 15082107
(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
2-(4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yloxy)-6-(ethanoyloxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triethanoate
CID 16210722
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 21607912
Phenyl-(4,6-O-benzylidene-beta-D-galactopyranosyl)-1,4-(1-thio-beta-D-glucopyranoside)
CID 45100519
t-Butyldimethylsilyl 3,4,6-tri-O-acetyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273842
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate (CID 45273835) is [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate?
The InChIKey is HCFILWZRFBBVNK-SINQKJEZSA-N. The full InChI is InChI=1S/C37H48O8SSi/c1-7-23-40-36(39)44-33-32(41-25-27-17-11-8-12-18-27)30(24-38)43-35(45-47(5,6)37(2,3)4)34(33)42-31(28-19-13-9-14-20-28)26-46-29-21-15-10-16-22-29/h7-22,30-35,38H,1,23-26H2,2-6H3/t30-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate?
[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate has a molecular weight of 680.94 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] prop-2-enyl carbonate is sourced from PubChem (CID 45273835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).