(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol

C34H36O5S — CID 10907809

IUPAC(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
SMILESS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H36O5S/c40-34-33(38-24-29-19-11-4-12-20-29)32(37-23-28-17-9-3-10-18-28)31(36-22-27-15-7-2-8-16-27)30(39-34)25-35-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
InChIKeyLJMMNXCZSYDRSR-RUOAZZEASA-N
MW556.72 g/mol
LogP6.61
Rot. Bonds13

About (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol

(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol (PubChem CID 10907809) has the molecular formula C34H36O5S and a molecular weight of 556.72 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
PubChem CID10907809
Molecular FormulaC34H36O5S
Molecular Weight556.72 g/mol
Exact Mass556.23
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
SMILESS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H36O5S/c40-34-33(38-24-29-19-11-4-12-20-29)32(37-23-28-17-9-3-10-18-28)31(36-22-27-15-7-2-8-16-27)30(39-34)25-35-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
InChIKeyLJMMNXCZSYDRSR-RUOAZZEASA-N
XLogP6.61
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol (CID 10907809) is (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol is S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol?
The InChIKey is LJMMNXCZSYDRSR-RUOAZZEASA-N. The full InChI is InChI=1S/C34H36O5S/c40-34-33(38-24-29-19-11-4-12-20-29)32(37-23-28-17-9-3-10-18-28)31(36-22-27-15-7-2-8-16-27)30(39-34)25-35-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol?
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol has a molecular weight of 556.72 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol is sourced from PubChem (CID 10907809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).