(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid

C23H24O11S — CID 644099

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)OC(=O)C2c2ccccc2)cc1
InChIInChI=1S/C23H24O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,14-19,22-26H,1H3,(H,27,28)/t14?,15?,16-,17-,18+,19-,22?,23-/m0/s1
InChIKeyCREPVPXECXYFRQ-CKIVNQHPSA-N
MW508.50 g/mol
LogP-0.25
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 644099) has the molecular formula C23H24O11S and a molecular weight of 508.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID644099
Molecular FormulaC23H24O11S
Molecular Weight508.50 g/mol
Exact Mass508.10
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)OC(=O)C2c2ccccc2)cc1
InChIInChI=1S/C23H24O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,14-19,22-26H,1H3,(H,27,28)/t14?,15?,16-,17-,18+,19-,22?,23-/m0/s1
InChIKeyCREPVPXECXYFRQ-CKIVNQHPSA-N
XLogP-0.25
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid (CID 644099) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid is CS(=O)(=O)c1ccc(C2C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)OC(=O)C2c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is CREPVPXECXYFRQ-CKIVNQHPSA-N. The full InChI is InChI=1S/C23H24O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,14-19,22-26H,1H3,(H,27,28)/t14?,15?,16-,17-,18+,19-,22?,23-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 644099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).