S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate

C34H34O6S — CID 10603138

IUPACS-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate
SMILESCOc1ccc(C(OC[C@H]2O[C@H](C(=O)SCc3ccccc3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34O6S/c1-37-28-17-13-26(14-18-28)34(25-11-7-4-8-12-25,27-15-19-29(38-2)20-16-27)39-22-32-30(35)21-31(40-32)33(36)41-23-24-9-5-3-6-10-24/h3-20,30-32,35H,21-23H2,1-2H3/t30-,31-,32+/m0/s1
InChIKeyNGCAYTBCADSOOA-OWHBQTKESA-N
MW570.71 g/mol
LogP5.99
Rot. Bonds11

About S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate

S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate (PubChem CID 10603138) has the molecular formula C34H34O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate.

Molecular Properties

Compound NameS-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate
PubChem CID10603138
Molecular FormulaC34H34O6S
Molecular Weight570.71 g/mol
Exact Mass570.21
IUPAC NameS-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate
SMILESCOc1ccc(C(OC[C@H]2O[C@H](C(=O)SCc3ccccc3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34O6S/c1-37-28-17-13-26(14-18-28)34(25-11-7-4-8-12-25,27-15-19-29(38-2)20-16-27)39-22-32-30(35)21-31(40-32)33(36)41-23-24-9-5-3-6-10-24/h3-20,30-32,35H,21-23H2,1-2H3/t30-,31-,32+/m0/s1
InChIKeyNGCAYTBCADSOOA-OWHBQTKESA-N
XLogP5.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89240141
CID 89240141
(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyridin-2-yloxolan-3-ol
CID 46919604
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
(5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyridin-3-yloxolan-3-ol
CID 58776111
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,6-dihydro-1,3-oxazin-3-yl)oxolan-3-ol
CID 90169008
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
(2S,4S,5R)-5-(trityloxymethyl)oxolane-2,4-diol
CID 171126516
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolane-2,4-diol
CID 171124942
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate?
The IUPAC name of S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate (CID 10603138) is S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate.
What is the SMILES notation for S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate?
The canonical SMILES for S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate is COc1ccc(C(OC[C@H]2O[C@H](C(=O)SCc3ccccc3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate?
The InChIKey is NGCAYTBCADSOOA-OWHBQTKESA-N. The full InChI is InChI=1S/C34H34O6S/c1-37-28-17-13-26(14-18-28)34(25-11-7-4-8-12-25,27-15-19-29(38-2)20-16-27)39-22-32-30(35)21-31(40-32)33(36)41-23-24-9-5-3-6-10-24/h3-20,30-32,35H,21-23H2,1-2H3/t30-,31-,32+/m0/s1.
What are the key properties of S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate?
S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate has a molecular weight of 570.71 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate is sourced from PubChem (CID 10603138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).