(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol

C32H32O5S — CID 11203329

IUPAC(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C32H32O5S/c1-22-17-19-26(20-18-22)38-31-30(35)29(34)28(33)27(37-31)21-36-32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-31,33-35H,21H2,1H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeySZEXNRYBOGDTFD-SAEUYMBFSA-N
MW528.67 g/mol
LogP4.90
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol (PubChem CID 11203329) has the molecular formula C32H32O5S and a molecular weight of 528.67 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol
PubChem CID11203329
Molecular FormulaC32H32O5S
Molecular Weight528.67 g/mol
Exact Mass528.20
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C32H32O5S/c1-22-17-19-26(20-18-22)38-31-30(35)29(34)28(33)27(37-31)21-36-32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-31,33-35H,21H2,1H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeySZEXNRYBOGDTFD-SAEUYMBFSA-N
XLogP4.90
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfanyl-5-(trityloxymethyl)oxolan-3-ol
CID 101261442
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2S,3R,4R,5S,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 7332588
(2R,3R,4S,5R,6R)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 21139713
2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 618218
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10760724
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol (CID 11203329) is (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol is Cc1ccc(S[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol?
The InChIKey is SZEXNRYBOGDTFD-SAEUYMBFSA-N. The full InChI is InChI=1S/C32H32O5S/c1-22-17-19-26(20-18-22)38-31-30(35)29(34)28(33)27(37-31)21-36-32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-31,33-35H,21H2,1H3/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol has a molecular weight of 528.67 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11203329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).