(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid

C16H18N2O7 — CID 6455497

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid
SMILESCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)n(-c2ccccc2)n1
InChIInChI=1S/C16H18N2O7/c1-8-7-10(18(17-8)9-5-3-2-4-6-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-7,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
InChIKeyKZSVPEVBRMCCMG-JHZZJYKESA-N
MW350.33 g/mol
LogP-0.55
Rot. Bonds4

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid (PubChem CID 6455497) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid
PubChem CID6455497
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid
SMILESCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)n(-c2ccccc2)n1
InChIInChI=1S/C16H18N2O7/c1-8-7-10(18(17-8)9-5-3-2-4-6-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-7,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
InChIKeyKZSVPEVBRMCCMG-JHZZJYKESA-N
XLogP-0.55
TPSA134.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid (CID 6455497) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid is Cc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)n(-c2ccccc2)n1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid?
The InChIKey is KZSVPEVBRMCCMG-JHZZJYKESA-N. The full InChI is InChI=1S/C16H18N2O7/c1-8-7-10(18(17-8)9-5-3-2-4-6-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-7,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 6455497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).