[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate

C20H24O6S — CID 15428198

IUPAC[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@H](OCc3ccccc3)C[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H24O6S/c1-14-7-9-17(10-8-14)27(23,24)26-19-12-16(11-18(21)20(19)22)25-13-15-5-3-2-4-6-15/h2-10,16,18-22H,11-13H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyRRYXZNZNPWCBMP-VBSBHUPXSA-N
MW392.47 g/mol
LogP2.17
Rot. Bonds6

About [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate

[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 15428198) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID15428198
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@H](OCc3ccccc3)C[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H24O6S/c1-14-7-9-17(10-8-14)27(23,24)26-19-12-16(11-18(21)20(19)22)25-13-15-5-3-2-4-6-15/h2-10,16,18-22H,11-13H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyRRYXZNZNPWCBMP-VBSBHUPXSA-N
XLogP2.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171125987
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid
CID 170430124
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate (CID 15428198) is [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](OCc3ccccc3)C[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is RRYXZNZNPWCBMP-VBSBHUPXSA-N. The full InChI is InChI=1S/C20H24O6S/c1-14-7-9-17(10-8-14)27(23,24)26-19-12-16(11-18(21)20(19)22)25-13-15-5-3-2-4-6-15/h2-10,16,18-22H,11-13H2,1H3/t16-,18-,19-,20-/m1/s1.
What are the key properties of [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate?
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 392.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15428198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).