[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate

C15H24O6S — CID 89360381

IUPAC[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC(C)C)[C@H](O)[C@@H](C)O)cc1
InChIInChI=1S/C15H24O6S/c1-10(2)21-14(15(17)12(4)16)9-20-22(18,19)13-7-5-11(3)6-8-13/h5-8,10,12,14-17H,9H2,1-4H3/t12-,14?,15-/m1/s1
InChIKeyYIKSJKAONCWUEH-SULGFLJSSA-N
MW332.42 g/mol
LogP1.24
Rot. Bonds8

About [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate

[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate (PubChem CID 89360381) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
PubChem CID89360381
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Name[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC(C)C)[C@H](O)[C@@H](C)O)cc1
InChIInChI=1S/C15H24O6S/c1-10(2)21-14(15(17)12(4)16)9-20-22(18,19)13-7-5-11(3)6-8-13/h5-8,10,12,14-17H,9H2,1-4H3/t12-,14?,15-/m1/s1
InChIKeyYIKSJKAONCWUEH-SULGFLJSSA-N
XLogP1.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate 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

2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101253626

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate (CID 89360381) is [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(OC(C)C)[C@H](O)[C@@H](C)O)cc1.
What is the InChIKey of [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate?
The InChIKey is YIKSJKAONCWUEH-SULGFLJSSA-N. The full InChI is InChI=1S/C15H24O6S/c1-10(2)21-14(15(17)12(4)16)9-20-22(18,19)13-7-5-11(3)6-8-13/h5-8,10,12,14-17H,9H2,1-4H3/t12-,14?,15-/m1/s1.
What are the key properties of [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate?
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate has a molecular weight of 332.42 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89360381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).