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

C33H34O5S — CID 23115737

IUPAC4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESOC1C(COCc2ccccc2)OC(Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2
InChIKeyJWEXHALGGJAYED-UHFFFAOYSA-N
MW542.70 g/mol
LogP6.25
Rot. Bonds12

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

4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 23115737) has the molecular formula C33H34O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID23115737
Molecular FormulaC33H34O5S
Molecular Weight542.70 g/mol
Exact Mass542.21
IUPAC Name4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESOC1C(COCc2ccccc2)OC(Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2
InChIKeyJWEXHALGGJAYED-UHFFFAOYSA-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 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol (CID 23115737) is 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol is OC1C(COCc2ccccc2)OC(Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is JWEXHALGGJAYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O5S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2.
What are the key properties of 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-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 4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 23115737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).