[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate

C35H36O6S — CID 11570600

IUPAC[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@@H]1Sc1ccccc1
InChIInChI=1S/C35H36O6S/c1-26(36)41-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(37-22-27-14-6-2-7-15-27)25-40-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32+,33-,34+,35-/m1/s1
InChIKeyZCPDNMMGZUDLHX-XXSAGVDUSA-N
MW584.73 g/mol
LogP6.82
Rot. Bonds12

About [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate

[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate (PubChem CID 11570600) has the molecular formula C35H36O6S and a molecular weight of 584.73 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
PubChem CID11570600
Molecular FormulaC35H36O6S
Molecular Weight584.73 g/mol
Exact Mass584.22
IUPAC Name[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@@H]1Sc1ccccc1
InChIInChI=1S/C35H36O6S/c1-26(36)41-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(37-22-27-14-6-2-7-15-27)25-40-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32+,33-,34+,35-/m1/s1
InChIKeyZCPDNMMGZUDLHX-XXSAGVDUSA-N
XLogP6.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
CID 58510395
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 71613613
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate (CID 11570600) is [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@@H]1Sc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate?
The InChIKey is ZCPDNMMGZUDLHX-XXSAGVDUSA-N. The full InChI is InChI=1S/C35H36O6S/c1-26(36)41-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(37-22-27-14-6-2-7-15-27)25-40-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32+,33-,34+,35-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate?
[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate has a molecular weight of 584.73 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate is sourced from PubChem (CID 11570600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).