[(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate

C63H66O12S — CID 146032643

IUPAC[(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1O[C@@H](OCC2O[C@H](S(=O)c3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C63H66O12S/c1-2-55(64)66-44-53-56(67-38-46-24-10-3-11-25-46)58(69-40-48-28-14-5-15-29-48)60(71-42-50-32-18-7-19-33-50)62(74-53)73-45-54-57(68-39-47-26-12-4-13-27-47)59(70-41-49-30-16-6-17-31-49)61(72-43-51-34-20-8-21-35-51)63(75-54)76(65)52-36-22-9-23-37-52/h3-37,53-54,56-63H,2,38-45H2,1H3/t53?,54?,56-,57-,58-,59-,60?,61?,62+,63+,76?/m0/s1
InChIKeyYSNVDXUBAACYRZ-QONUWMNGSA-N
MW1047.28 g/mol
LogP10.73
Rot. Bonds26

About [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate

[(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate (PubChem CID 146032643) has the molecular formula C63H66O12S and a molecular weight of 1047.28 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate
PubChem CID146032643
Molecular FormulaC63H66O12S
Molecular Weight1047.28 g/mol
Exact Mass1046.43
IUPAC Name[(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1O[C@@H](OCC2O[C@H](S(=O)c3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C63H66O12S/c1-2-55(64)66-44-53-56(67-38-46-24-10-3-11-25-46)58(69-40-48-28-14-5-15-29-48)60(71-42-50-32-18-7-19-33-50)62(74-53)73-45-54-57(68-39-47-26-12-4-13-27-47)59(70-41-49-30-16-6-17-31-49)61(72-43-51-34-20-8-21-35-51)63(75-54)76(65)52-36-22-9-23-37-52/h3-37,53-54,56-63H,2,38-45H2,1H3/t53?,54?,56-,57-,58-,59-,60?,61?,62+,63+,76?/m0/s1
InChIKeyYSNVDXUBAACYRZ-QONUWMNGSA-N
XLogP10.73
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.28
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate 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

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
[4,5-Bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73409045
[(2R,3R,4S,5R,6R)-4,5-dibenzyloxy-2-(benzyloxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzyloxy-2-(benzyloxymethyl)-6-fluoro-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl] acetate
CID 134936823
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate (CID 146032643) is [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate is CCC(=O)OCC1O[C@@H](OCC2O[C@H](S(=O)c3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate?
The InChIKey is YSNVDXUBAACYRZ-QONUWMNGSA-N. The full InChI is InChI=1S/C63H66O12S/c1-2-55(64)66-44-53-56(67-38-46-24-10-3-11-25-46)58(69-40-48-28-14-5-15-29-48)60(71-42-50-32-18-7-19-33-50)62(74-53)73-45-54-57(68-39-47-26-12-4-13-27-47)59(70-41-49-30-16-6-17-31-49)61(72-43-51-34-20-8-21-35-51)63(75-54)76(65)52-36-22-9-23-37-52/h3-37,53-54,56-63H,2,38-45H2,1H3/t53?,54?,56-,57-,58-,59-,60?,61?,62+,63+,76?/m0/s1.
What are the key properties of [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate?
[(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate has a molecular weight of 1047.28 g/mol, XLogP of 10.73, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[[(3S,4S,6R)-6-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 146032643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).