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

C34H34O6S — CID 164890476

IUPAC[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H34O6S/c1-24-17-19-28(20-18-24)41-34-32(40-33(36)27-15-9-4-10-16-27)31(38-23-26-13-7-3-8-14-26)30(29(21-35)39-34)37-22-25-11-5-2-6-12-25/h2-20,29-32,34-35H,21-23H2,1H3/t29-,30-,31+,32-,34+/m1/s1
InChIKeyPIVMNSKMOVQDQA-PUPFNBACSA-N
MW570.71 g/mol
LogP6.20
Rot. Bonds11

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

[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 164890476) has the molecular formula C34H34O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID164890476
Molecular FormulaC34H34O6S
Molecular Weight570.71 g/mol
Exact Mass570.21
IUPAC Name[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H34O6S/c1-24-17-19-28(20-18-24)41-34-32(40-33(36)27-15-9-4-10-16-27)31(38-23-26-13-7-3-8-14-26)30(29(21-35)39-34)37-22-25-11-5-2-6-12-25/h2-20,29-32,34-35H,21-23H2,1H3/t29-,30-,31+,32-,34+/m1/s1
InChIKeyPIVMNSKMOVQDQA-PUPFNBACSA-N
XLogP6.20
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 164890476) is [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is PIVMNSKMOVQDQA-PUPFNBACSA-N. The full InChI is InChI=1S/C34H34O6S/c1-24-17-19-28(20-18-24)41-34-32(40-33(36)27-15-9-4-10-16-27)31(38-23-26-13-7-3-8-14-26)30(29(21-35)39-34)37-22-25-11-5-2-6-12-25/h2-20,29-32,34-35H,21-23H2,1H3/t29-,30-,31+,32-,34+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 570.71 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 164890476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).