S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate

C33H34O6S — CID 87663965

IUPACS-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate
SMILESO=C(Sc1ccccc1)[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C33H34O6S/c34-29(24-37-21-25-13-5-1-6-14-25)31(38-22-26-15-7-2-8-16-26)32(39-23-27-17-9-3-10-18-27)30(35)33(36)40-28-19-11-4-12-20-28/h1-20,29-32,34-35H,21-24H2/t29-,30-,31-,32-/m1/s1
InChIKeyKMRWLQQVGYUNCQ-SEVDZJIVSA-N
MW558.70 g/mol
LogP5.41
Rot. Bonds15

About S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate

S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate (PubChem CID 87663965) has the molecular formula C33H34O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate
PubChem CID87663965
Molecular FormulaC33H34O6S
Molecular Weight558.70 g/mol
Exact Mass558.21
IUPAC NameS-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate
SMILESO=C(Sc1ccccc1)[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C33H34O6S/c34-29(24-37-21-25-13-5-1-6-14-25)31(38-22-26-15-7-2-8-16-26)32(39-23-27-17-9-3-10-18-27)30(35)33(36)40-28-19-11-4-12-20-28/h1-20,29-32,34-35H,21-24H2/t29-,30-,31-,32-/m1/s1
InChIKeyKMRWLQQVGYUNCQ-SEVDZJIVSA-N
XLogP5.41
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.41
H-Bond Donors ≤ 52
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-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate?
The IUPAC name of S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate (CID 87663965) is S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate.
What is the SMILES notation for S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate?
The canonical SMILES for S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate is O=C(Sc1ccccc1)[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate?
The InChIKey is KMRWLQQVGYUNCQ-SEVDZJIVSA-N. The full InChI is InChI=1S/C33H34O6S/c34-29(24-37-21-25-13-5-1-6-14-25)31(38-22-26-15-7-2-8-16-26)32(39-23-27-17-9-3-10-18-27)30(35)33(36)40-28-19-11-4-12-20-28/h1-20,29-32,34-35H,21-24H2/t29-,30-,31-,32-/m1/s1.
What are the key properties of S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate?
S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate has a molecular weight of 558.70 g/mol, XLogP of 5.41, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate is sourced from PubChem (CID 87663965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).