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

C19H21NO7 — CID 46838627

IUPAC3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C19H21NO7/c20-18(25)12-3-1-2-11(8-12)10-4-6-13(7-5-10)26-19-17(24)16(23)15(22)14(9-21)27-19/h1-8,14-17,19,21-24H,9H2,(H2,20,25)/t14-,15-,16+,17+,19+/m1/s1
InChIKeyYPLRTLOSTFWOTD-GJGATLCTSA-N
MW375.38 g/mol
LogP-0.37
Rot. Bonds5

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

3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (PubChem CID 46838627) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
PubChem CID46838627
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C19H21NO7/c20-18(25)12-3-1-2-11(8-12)10-4-6-13(7-5-10)26-19-17(24)16(23)15(22)14(9-21)27-19/h1-8,14-17,19,21-24H,9H2,(H2,20,25)/t14-,15-,16+,17+,19+/m1/s1
InChIKeyYPLRTLOSTFWOTD-GJGATLCTSA-N
XLogP-0.37
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (CID 46838627) is 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is NC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The InChIKey is YPLRTLOSTFWOTD-GJGATLCTSA-N. The full InChI is InChI=1S/C19H21NO7/c20-18(25)12-3-1-2-11(8-12)10-4-6-13(7-5-10)26-19-17(24)16(23)15(22)14(9-21)27-19/h1-8,14-17,19,21-24H,9H2,(H2,20,25)/t14-,15-,16+,17+,19+/m1/s1.
What are the key properties of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide has a molecular weight of 375.38 g/mol, XLogP of -0.37, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 46838627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).