S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate

C31H34O6S — CID 11214771

IUPACS-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](CC=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C31H34O6S/c1-23(33)38-31-28(22-34-19-24-11-5-2-6-12-24)37-27(17-18-32)29(35-20-25-13-7-3-8-14-25)30(31)36-21-26-15-9-4-10-16-26/h2-16,18,27-31H,17,19-22H2,1H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyLSSRRTWXXSFCAG-PXPWAULYSA-N
MW534.67 g/mol
LogP5.38
Rot. Bonds13

About S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate

S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate (PubChem CID 11214771) has the molecular formula C31H34O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
PubChem CID11214771
Molecular FormulaC31H34O6S
Molecular Weight534.67 g/mol
Exact Mass534.21
IUPAC NameS-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](CC=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C31H34O6S/c1-23(33)38-31-28(22-34-19-24-11-5-2-6-12-24)37-27(17-18-32)29(35-20-25-13-7-3-8-14-25)30(31)36-21-26-15-9-4-10-16-26/h2-16,18,27-31H,17,19-22H2,1H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyLSSRRTWXXSFCAG-PXPWAULYSA-N
XLogP5.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11103625
methyl 2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 13845551
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[2-Ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58859595
(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 134831749
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 139438421
(2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl)acetaldehyde
CID 11039051
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 14235793
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 10007795
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 10030511

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
The IUPAC name of S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate (CID 11214771) is S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate.
What is the SMILES notation for S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
The canonical SMILES for S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate is CC(=O)S[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](CC=O)O[C@@H]1COCc1ccccc1.
What is the InChIKey of S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
The InChIKey is LSSRRTWXXSFCAG-PXPWAULYSA-N. The full InChI is InChI=1S/C31H34O6S/c1-23(33)38-31-28(22-34-19-24-11-5-2-6-12-24)37-27(17-18-32)29(35-20-25-13-7-3-8-14-25)30(31)36-21-26-15-9-4-10-16-26/h2-16,18,27-31H,17,19-22H2,1H3/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate has a molecular weight of 534.67 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate is sourced from PubChem (CID 11214771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).