[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate

C24H20F2O9S — CID 87360164

IUPAC[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccc3ccccc3c2)C1(F)F
InChIInChI=1S/C24H20F2O9S/c1-36(32,33)35-24(31)23(25,26)22(30,20(29)17-12-11-14-7-5-6-10-16(14)13-17)21(34-24)19(28)18(27)15-8-3-2-4-9-15/h2-13,19,21,28,30-31H,1H3/t19?,21-,22-,24-/m1/s1
InChIKeyJHIOGIBKUMZYFV-TWCSLKCUSA-N
MW522.48 g/mol
LogP1.65
Rot. Bonds7

About [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate

[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate (PubChem CID 87360164) has the molecular formula C24H20F2O9S and a molecular weight of 522.48 g/mol. Its IUPAC name is [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate
PubChem CID87360164
Molecular FormulaC24H20F2O9S
Molecular Weight522.48 g/mol
Exact Mass522.08
IUPAC Name[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccc3ccccc3c2)C1(F)F
InChIInChI=1S/C24H20F2O9S/c1-36(32,33)35-24(31)23(25,26)22(30,20(29)17-12-11-14-7-5-6-10-16(14)13-17)21(34-24)19(28)18(27)15-8-3-2-4-9-15/h2-13,19,21,28,30-31H,1H3/t19?,21-,22-,24-/m1/s1
InChIKeyJHIOGIBKUMZYFV-TWCSLKCUSA-N
XLogP1.65
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate with MolForge

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Related Compounds

2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
CID 18607430
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
ethane;methyl naphthalene-2-carboxylate
CID 143895262
2-hydroxy-3-(methylamino)-1-naphthalen-2-ylpropan-1-one
CID 116826843
2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 90939565
dinaphthalen-2-ylmethanone
CID 10945915
2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 57072530
N,N-di(propan-2-yl)naphthalene-2-carbothioamide
CID 122374684

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate?
The IUPAC name of [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate (CID 87360164) is [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate is CS(=O)(=O)O[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccc3ccccc3c2)C1(F)F.
What is the InChIKey of [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate?
The InChIKey is JHIOGIBKUMZYFV-TWCSLKCUSA-N. The full InChI is InChI=1S/C24H20F2O9S/c1-36(32,33)35-24(31)23(25,26)22(30,20(29)17-12-11-14-7-5-6-10-16(14)13-17)21(34-24)19(28)18(27)15-8-3-2-4-9-15/h2-13,19,21,28,30-31H,1H3/t19?,21-,22-,24-/m1/s1.
What are the key properties of [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate?
[(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate has a molecular weight of 522.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,3-difluoro-2,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)-4-(naphthalene-2-carbonyl)oxolan-2-yl] methanesulfonate is sourced from PubChem (CID 87360164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).