(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol

C33H34O5S — CID 15082107

IUPAC(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol
SMILESO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C33H34O5S/c34-33-32(39-28-19-11-4-12-20-28)31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(38-33)24-35-21-25-13-5-1-6-14-25/h1-20,29-34H,21-24H2/t29-,30+,31+,32-,33+/m1/s1
InChIKeyGCYHIZPYVVSMSC-CYEGLCQHSA-N
MW542.70 g/mol
LogP6.25
Rot. Bonds12

About (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol

(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol (PubChem CID 15082107) has the molecular formula C33H34O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol
PubChem CID15082107
Molecular FormulaC33H34O5S
Molecular Weight542.70 g/mol
Exact Mass542.21
IUPAC Name(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol
SMILESO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C33H34O5S/c34-33-32(39-28-19-11-4-12-20-28)31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(38-33)24-35-21-25-13-5-1-6-14-25/h1-20,29-34H,21-24H2/t29-,30+,31+,32-,33+/m1/s1
InChIKeyGCYHIZPYVVSMSC-CYEGLCQHSA-N
XLogP6.25
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol?
The IUPAC name of (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol (CID 15082107) is (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol?
The canonical SMILES for (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol is O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol?
The InChIKey is GCYHIZPYVVSMSC-CYEGLCQHSA-N. The full InChI is InChI=1S/C33H34O5S/c34-33-32(39-28-19-11-4-12-20-28)31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(38-33)24-35-21-25-13-5-1-6-14-25/h1-20,29-34H,21-24H2/t29-,30+,31+,32-,33+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol?
(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol has a molecular weight of 542.70 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol is sourced from PubChem (CID 15082107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).