[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate

C35H36O8S — CID 135042605

IUPAC[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] 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/h2-21,32-36H,22-25H2,1H3/t32?,33?,34?,35-/m0/s1
InChIKeyMRZOUUAGGPDEGR-KHLWYWJLSA-N
MW616.73 g/mol
LogP6.09
Rot. Bonds14

About [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate

[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate (PubChem CID 135042605) has the molecular formula C35H36O8S and a molecular weight of 616.73 g/mol. Its IUPAC name is [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate
PubChem CID135042605
Molecular FormulaC35H36O8S
Molecular Weight616.73 g/mol
Exact Mass616.21
IUPAC Name[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] 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/h2-21,32-36H,22-25H2,1H3/t32?,33?,34?,35-/m0/s1
InChIKeyMRZOUUAGGPDEGR-KHLWYWJLSA-N
XLogP6.09
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
CID 171853579
[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate
CID 71818197
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2-fluoro-4-phenylmethoxycyclopentyl) methanesulfonate
CID 88531397
[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate
CID 21075097
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methanol
CID 163797569
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one
CID 91134295

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate?
The IUPAC name of [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate (CID 135042605) is [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate.
What is the SMILES notation for [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate?
The canonical SMILES for [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate is CS(=O)(=O)OC1C(O)=C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate?
The InChIKey is MRZOUUAGGPDEGR-KHLWYWJLSA-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/h2-21,32-36H,22-25H2,1H3/t32?,33?,34?,35-/m0/s1.
What are the key properties of [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate?
[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate has a molecular weight of 616.73 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate is sourced from PubChem (CID 135042605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).