[(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C29H32O6S — CID 52918466

IUPAC[(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O6S/c1-20-13-15-24(16-14-20)36-29-26(31)28(34-18-23-11-7-4-8-12-23)27(25(35-29)19-32-21(2)30)33-17-22-9-5-3-6-10-22/h3-16,25-29,31H,17-19H2,1-2H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyKOPCEYMWWACUTR-JPHCZMGXSA-N
MW508.64 g/mol
LogP4.91
Rot. Bonds10

About [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 52918466) has the molecular formula C29H32O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID52918466
Molecular FormulaC29H32O6S
Molecular Weight508.64 g/mol
Exact Mass508.19
IUPAC Name[(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O6S/c1-20-13-15-24(16-14-20)36-29-26(31)28(34-18-23-11-7-4-8-12-23)27(25(35-29)19-32-21(2)30)33-17-22-9-5-3-6-10-22/h3-16,25-29,31H,17-19H2,1-2H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyKOPCEYMWWACUTR-JPHCZMGXSA-N
XLogP4.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312485
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312564
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, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 52918466) is [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is KOPCEYMWWACUTR-JPHCZMGXSA-N. The full InChI is InChI=1S/C29H32O6S/c1-20-13-15-24(16-14-20)36-29-26(31)28(34-18-23-11-7-4-8-12-23)27(25(35-29)19-32-21(2)30)33-17-22-9-5-3-6-10-22/h3-16,25-29,31H,17-19H2,1-2H3/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 508.64 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 52918466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).