[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate

C35H36O8S — CID 135042603

IUPAC[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1C(=O)C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H36O8S/c1-44(37,38)43-32-30(36)31(39-22-26-14-6-2-7-15-26)33(40-23-27-16-8-3-9-17-27)35(42-25-29-20-12-5-13-21-29)34(32)41-24-28-18-10-4-11-19-28/h2-21,31-35H,22-25H2,1H3/t31?,32?,33?,34?,35-/m0/s1
InChIKeyPGFJEWUMIUYUTM-LMBHXRIZSA-N
MW616.73 g/mol
LogP5.26
Rot. Bonds14

About [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate

[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate (PubChem CID 135042603) has the molecular formula C35H36O8S and a molecular weight of 616.73 g/mol. Its IUPAC name is [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate
PubChem CID135042603
Molecular FormulaC35H36O8S
Molecular Weight616.73 g/mol
Exact Mass616.21
IUPAC Name[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1C(=O)C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H36O8S/c1-44(37,38)43-32-30(36)31(39-22-26-14-6-2-7-15-26)33(40-23-27-16-8-3-9-17-27)35(42-25-29-20-12-5-13-21-29)34(32)41-24-28-18-10-4-11-19-28/h2-21,31-35H,22-25H2,1H3/t31?,32?,33?,34?,35-/m0/s1
InChIKeyPGFJEWUMIUYUTM-LMBHXRIZSA-N
XLogP5.26
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate with MolForge

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
3,4,5-Tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-one
CID 4585508
(2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-((phenylmethoxy)methyl)cyclohexanone
CID 11028055
2,3,4,6-Tetra-O-benzyl-D-galactono-1,5-lactone
CID 11060569
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11103625
(3S,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-pyran-2-one
CID 11478229
(2S,3R,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one
CID 11729719
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2S,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131716
[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 46180499
(4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 71034053
3,5-Dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one
CID 74953485

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate?
The IUPAC name of [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate (CID 135042603) is [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate?
The canonical SMILES for [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1C(=O)C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate?
The InChIKey is PGFJEWUMIUYUTM-LMBHXRIZSA-N. The full InChI is InChI=1S/C35H36O8S/c1-44(37,38)43-32-30(36)31(39-22-26-14-6-2-7-15-26)33(40-23-27-16-8-3-9-17-27)35(42-25-29-20-12-5-13-21-29)34(32)41-24-28-18-10-4-11-19-28/h2-21,31-35H,22-25H2,1H3/t31?,32?,33?,34?,35-/m0/s1.
What are the key properties of [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate?
[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate has a molecular weight of 616.73 g/mol, XLogP of 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate is sourced from PubChem (CID 135042603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).