S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate

C30H34O6S — CID 134865248

IUPACS-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
SMILESCO[C@H]1OC(CSC(C)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C30H34O6S/c1-22(31)37-21-26-27(33-18-23-12-6-3-7-13-23)28(34-19-24-14-8-4-9-15-24)29(30(32-2)36-26)35-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3/t26?,27-,28?,29?,30+/m1/s1
InChIKeyIYJRXQRVVGWICH-SKFMPKQFSA-N
MW522.66 g/mol
LogP5.39
Rot. Bonds12

About S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate

S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate (PubChem CID 134865248) has the molecular formula C30H34O6S and a molecular weight of 522.66 g/mol. Its IUPAC name is S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
PubChem CID134865248
Molecular FormulaC30H34O6S
Molecular Weight522.66 g/mol
Exact Mass522.21
IUPAC NameS-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
SMILESCO[C@H]1OC(CSC(C)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C30H34O6S/c1-22(31)37-21-26-27(33-18-23-12-6-3-7-13-23)28(34-19-24-14-8-4-9-15-24)29(30(32-2)36-26)35-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3/t26?,27-,28?,29?,30+/m1/s1
InChIKeyIYJRXQRVVGWICH-SKFMPKQFSA-N
XLogP5.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate (CID 134865248) is S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate is CO[C@H]1OC(CSC(C)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
The InChIKey is IYJRXQRVVGWICH-SKFMPKQFSA-N. The full InChI is InChI=1S/C30H34O6S/c1-22(31)37-21-26-27(33-18-23-12-6-3-7-13-23)28(34-19-24-14-8-4-9-15-24)29(30(32-2)36-26)35-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3/t26?,27-,28?,29?,30+/m1/s1.
What are the key properties of S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate has a molecular weight of 522.66 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 134865248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).