(2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol

C33H34O3S2 — CID 87320010

IUPAC(2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol
SMILESOC(Cc1ccccc1)[C@@H]1S[C@@H](SCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C33H34O3S2/c34-29(21-25-13-5-1-6-14-25)30-32(35,22-26-15-7-2-8-16-26)33(36,23-27-17-9-3-10-18-27)31(38-30)37-24-28-19-11-4-12-20-28/h1-20,29-31,34-36H,21-24H2/t29?,30-,31+,32+,33+/m0/s1
InChIKeyVXUXAKRBOVCGLD-RVYFFIJCSA-N
MW542.77 g/mol
LogP5.91
Rot. Bonds10

About (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol

(2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol (PubChem CID 87320010) has the molecular formula C33H34O3S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol
PubChem CID87320010
Molecular FormulaC33H34O3S2
Molecular Weight542.77 g/mol
Exact Mass542.19
IUPAC Name(2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol
SMILESOC(Cc1ccccc1)[C@@H]1S[C@@H](SCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C33H34O3S2/c34-29(21-25-13-5-1-6-14-25)30-32(35,22-26-15-7-2-8-16-26)33(36,23-27-17-9-3-10-18-27)31(38-30)37-24-28-19-11-4-12-20-28/h1-20,29-31,34-36H,21-24H2/t29?,30-,31+,32+,33+/m0/s1
InChIKeyVXUXAKRBOVCGLD-RVYFFIJCSA-N
XLogP5.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol (CID 87320010) is (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol is OC(Cc1ccccc1)[C@@H]1S[C@@H](SCc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1.
What is the InChIKey of (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol?
The InChIKey is VXUXAKRBOVCGLD-RVYFFIJCSA-N. The full InChI is InChI=1S/C33H34O3S2/c34-29(21-25-13-5-1-6-14-25)30-32(35,22-26-15-7-2-8-16-26)33(36,23-27-17-9-3-10-18-27)31(38-30)37-24-28-19-11-4-12-20-28/h1-20,29-31,34-36H,21-24H2/t29?,30-,31+,32+,33+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol?
(2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol has a molecular weight of 542.77 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-3,4-dibenzyl-2-benzylsulfanyl-5-(1-hydroxy-2-phenylethyl)thiolane-3,4-diol is sourced from PubChem (CID 87320010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).