[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate

C29H34O8S — CID 71818197

IUPAC[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C29H34O8S/c1-38(32,33)37-28-24(20-34-17-21-11-5-2-6-12-21)27(35-18-22-13-7-3-8-14-22)25(30)29(26(28)31)36-19-23-15-9-4-10-16-23/h2-16,24-31H,17-20H2,1H3/t24-,25+,26-,27-,28+,29-/m1/s1
InChIKeyMMYFLJCGNPUOEN-XBGOEWRMSA-N
MW542.65 g/mol
LogP3.07
Rot. Bonds12

About [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate

[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate (PubChem CID 71818197) has the molecular formula C29H34O8S and a molecular weight of 542.65 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate
PubChem CID71818197
Molecular FormulaC29H34O8S
Molecular Weight542.65 g/mol
Exact Mass542.20
IUPAC Name[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C29H34O8S/c1-38(32,33)37-28-24(20-34-17-21-11-5-2-6-12-21)27(35-18-22-13-7-3-8-14-22)25(30)29(26(28)31)36-19-23-15-9-4-10-16-23/h2-16,24-31H,17-20H2,1H3/t24-,25+,26-,27-,28+,29-/m1/s1
InChIKeyMMYFLJCGNPUOEN-XBGOEWRMSA-N
XLogP3.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2R,3S,4R,5S,6R)-2-hydroperoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 102260445
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 137325219
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate?
The IUPAC name of [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate (CID 71818197) is [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate?
The InChIKey is MMYFLJCGNPUOEN-XBGOEWRMSA-N. The full InChI is InChI=1S/C29H34O8S/c1-38(32,33)37-28-24(20-34-17-21-11-5-2-6-12-21)27(35-18-22-13-7-3-8-14-22)25(30)29(26(28)31)36-19-23-15-9-4-10-16-23/h2-16,24-31H,17-20H2,1H3/t24-,25+,26-,27-,28+,29-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate?
[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate has a molecular weight of 542.65 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 71818197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).