2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid

C14H17NO8 — CID 72999131

IUPAC2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(23-8)15-12(20)6-3-1-2-4-7(6)14(21)22/h1-4,8-11,13,16-19H,5H2,(H,15,20)(H,21,22)
InChIKeyLUHVTFPGJHOHRO-UHFFFAOYSA-N
MW327.29 g/mol
LogP-2.09
Rot. Bonds4

About 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid

2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid (PubChem CID 72999131) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
PubChem CID72999131
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(23-8)15-12(20)6-3-1-2-4-7(6)14(21)22/h1-4,8-11,13,16-19H,5H2,(H,15,20)(H,21,22)
InChIKeyLUHVTFPGJHOHRO-UHFFFAOYSA-N
XLogP-2.09
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 5-2.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 102255185
2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]benzoic acid
CID 22819676
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]benzoic acid
CID 163167132
4-sulfamoyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164625566
4-sulfamoyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164613293
2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 54266580
4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 123190401

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid (CID 72999131) is 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid?
The InChIKey is LUHVTFPGJHOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(23-8)15-12(20)6-3-1-2-4-7(6)14(21)22/h1-4,8-11,13,16-19H,5H2,(H,15,20)(H,21,22).
What are the key properties of 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid?
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid has a molecular weight of 327.29 g/mol, XLogP of -2.09, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 72999131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).