4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C13H17NO7 — CID 46837794

IUPAC4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESNC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H17NO7/c14-12(19)6-1-3-7(4-2-6)20-13-11(18)10(17)9(16)8(5-15)21-13/h1-4,8-11,13,15-18H,5H2,(H2,14,19)/t8-,9-,10+,11+,13+/m1/s1
InChIKeyFCBLQIROLBQJDS-IIEKFROSSA-N
MW299.28 g/mol
LogP-2.04
Rot. Bonds4

About 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 46837794) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound Name4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID46837794
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESNC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H17NO7/c14-12(19)6-1-3-7(4-2-6)20-13-11(18)10(17)9(16)8(5-15)21-13/h1-4,8-11,13,15-18H,5H2,(H2,14,19)/t8-,9-,10+,11+,13+/m1/s1
InChIKeyFCBLQIROLBQJDS-IIEKFROSSA-N
XLogP-2.04
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 46837794) is 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is NC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is FCBLQIROLBQJDS-IIEKFROSSA-N. The full InChI is InChI=1S/C13H17NO7/c14-12(19)6-1-3-7(4-2-6)20-13-11(18)10(17)9(16)8(5-15)21-13/h1-4,8-11,13,15-18H,5H2,(H2,14,19)/t8-,9-,10+,11+,13+/m1/s1.
What are the key properties of 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 299.28 g/mol, XLogP of -2.04, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 46837794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).