[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

C27H30O7S — CID 46180499

IUPAC[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C27H30O7S/c1-35(29,30)34-21-26(32-19-23-13-7-3-8-14-23)27(33-20-24-15-9-4-10-16-24)25(17-28)31-18-22-11-5-2-6-12-22/h2-17,25-27H,18-21H2,1H3/t25-,26-,27+/m1/s1
InChIKeyGDLMWOCZZRQNLW-PFBJBMPXSA-N
MW498.60 g/mol
LogP3.92
Rot. Bonds15

About [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (PubChem CID 46180499) has the molecular formula C27H30O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
PubChem CID46180499
Molecular FormulaC27H30O7S
Molecular Weight498.60 g/mol
Exact Mass498.17
IUPAC Name[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C27H30O7S/c1-35(29,30)34-21-26(32-19-23-13-7-3-8-14-23)27(33-20-24-15-9-4-10-16-24)25(17-28)31-18-22-11-5-2-6-12-22/h2-17,25-27H,18-21H2,1H3/t25-,26-,27+/m1/s1
InChIKeyGDLMWOCZZRQNLW-PFBJBMPXSA-N
XLogP3.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
(2S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440822
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440827
(2R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440828
(2S,4S,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440829
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)-methyl)dihydrofuran-2(3H)-one
CID 562066
(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one
CID 11729157
dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate
CID 134872919
(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial
CID 134923017

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The IUPAC name of [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (CID 46180499) is [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is CS(=O)(=O)OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The InChIKey is GDLMWOCZZRQNLW-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H30O7S/c1-35(29,30)34-21-26(32-19-23-13-7-3-8-14-23)27(33-20-24-15-9-4-10-16-24)25(17-28)31-18-22-11-5-2-6-12-22/h2-17,25-27H,18-21H2,1H3/t25-,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate has a molecular weight of 498.60 g/mol, XLogP of 3.92, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is sourced from PubChem (CID 46180499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).