2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde

C36H38O5S — CID 100990503

IUPAC2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
SMILESCc1ccc(S[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2CC=O)cc1
InChIInChI=1S/C36H38O5S/c1-27-17-19-31(20-18-27)42-36-32(21-22-37)41-33(26-38-23-28-11-5-2-6-12-28)34(39-24-29-13-7-3-8-14-29)35(36)40-25-30-15-9-4-10-16-30/h2-20,22,32-36H,21,23-26H2,1H3/t32-,33+,34+,35-,36-/m0/s1
InChIKeyWKKBDSKSYQTKIP-PYHSBISQSA-N
MW582.76 g/mol
LogP7.20
Rot. Bonds14

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

2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde (PubChem CID 100990503) has the molecular formula C36H38O5S and a molecular weight of 582.76 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
PubChem CID100990503
Molecular FormulaC36H38O5S
Molecular Weight582.76 g/mol
Exact Mass582.24
IUPAC Name2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
SMILESCc1ccc(S[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2CC=O)cc1
InChIInChI=1S/C36H38O5S/c1-27-17-19-31(20-18-27)42-36-32(21-22-37)41-33(26-38-23-28-11-5-2-6-12-28)34(39-24-29-13-7-3-8-14-29)35(36)40-25-30-15-9-4-10-16-30/h2-20,22,32-36H,21,23-26H2,1H3/t32-,33+,34+,35-,36-/m0/s1
InChIKeyWKKBDSKSYQTKIP-PYHSBISQSA-N
XLogP7.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551
(3R,6R)-2-methyl-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 134865883
5-Fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 74929089
(2S,3R,4R,5R,6R)-5-fluoro-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 137498536
(2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 10876011
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018
p-Tolyl 2-O-levulinyl-3,4,6-tri-O-benzyl-1-thio-beta-D-galactopyranoside
CID 11388195
4-Methylphenyl2,3,4,6-tetra-O-benzyl-b-D-thiogalactopyranoside
CID 14680327

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde (CID 100990503) is 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde is Cc1ccc(S[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
The InChIKey is WKKBDSKSYQTKIP-PYHSBISQSA-N. The full InChI is InChI=1S/C36H38O5S/c1-27-17-19-31(20-18-27)42-36-32(21-22-37)41-33(26-38-23-28-11-5-2-6-12-28)34(39-24-29-13-7-3-8-14-29)35(36)40-25-30-15-9-4-10-16-30/h2-20,22,32-36H,21,23-26H2,1H3/t32-,33+,34+,35-,36-/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde?
2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde has a molecular weight of 582.76 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde is sourced from PubChem (CID 100990503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).