[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate

C31H30O7S — CID 54236070

IUPAC[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H30O7S/c1-23-17-19-27(20-18-23)39(35,36)38-29(21-32)30(34)28(33)22-37-31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,28-30,33-34H,22H2,1H3/t28-,29-,30-/m0/s1
InChIKeyQMQSVDQCFXTXAH-DTXPUJKBSA-N
MW546.64 g/mol
LogP4.00
Rot. Bonds12

About [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate

[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate (PubChem CID 54236070) has the molecular formula C31H30O7S and a molecular weight of 546.64 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate
PubChem CID54236070
Molecular FormulaC31H30O7S
Molecular Weight546.64 g/mol
Exact Mass546.17
IUPAC Name[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H30O7S/c1-23-17-19-27(20-18-23)39(35,36)38-29(21-32)30(34)28(33)22-37-31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,28-30,33-34H,22H2,1H3/t28-,29-,30-/m0/s1
InChIKeyQMQSVDQCFXTXAH-DTXPUJKBSA-N
XLogP4.00
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate (CID 54236070) is [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is QMQSVDQCFXTXAH-DTXPUJKBSA-N. The full InChI is InChI=1S/C31H30O7S/c1-23-17-19-27(20-18-23)39(35,36)38-29(21-32)30(34)28(33)22-37-31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,28-30,33-34H,22H2,1H3/t28-,29-,30-/m0/s1.
What are the key properties of [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate?
[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 546.64 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54236070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).