[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate

C27H30O8S — CID 86606724

IUPAC[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(O)O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H30O8S/c1-20-12-14-23(15-13-20)36(30,31)34-19-27(29)26(33-18-22-10-6-3-7-11-22)25(24(16-28)35-27)32-17-21-8-4-2-5-9-21/h2-15,24-26,28-29H,16-19H2,1H3/t24-,25-,26+,27-/m1/s1
InChIKeyBMEAWFHZMKTRBK-JVYGEBFASA-N
MW514.60 g/mol
LogP2.95
Rot. Bonds11

About [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86606724) has the molecular formula C27H30O8S and a molecular weight of 514.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86606724
Molecular FormulaC27H30O8S
Molecular Weight514.60 g/mol
Exact Mass514.17
IUPAC Name[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(O)O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H30O8S/c1-20-12-14-23(15-13-20)36(30,31)34-19-27(29)26(33-18-22-10-6-3-7-11-22)25(24(16-28)35-27)32-17-21-8-4-2-5-9-21/h2-15,24-26,28-29H,16-19H2,1H3/t24-,25-,26+,27-/m1/s1
InChIKeyBMEAWFHZMKTRBK-JVYGEBFASA-N
XLogP2.95
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.95
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

[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(2R,3R,4S,5S)-5-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanol
CID 18647750
[(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
(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
CID 86730908
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(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
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 86606724) is [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]2(O)O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BMEAWFHZMKTRBK-JVYGEBFASA-N. The full InChI is InChI=1S/C27H30O8S/c1-20-12-14-23(15-13-20)36(30,31)34-19-27(29)26(33-18-22-10-6-3-7-11-22)25(24(16-28)35-27)32-17-21-8-4-2-5-9-21/h2-15,24-26,28-29H,16-19H2,1H3/t24-,25-,26+,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 514.60 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86606724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).