(3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide

C15H19NO7 — CID 56625658

IUPAC(3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide
SMILESO=C(NCC=Cc1ccccc1O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C15H19NO7/c17-8-11(19)12(20)13(21)14(22)15(23)16-7-3-5-9-4-1-2-6-10(9)18/h1-6,11-13,17-21H,7-8H2,(H,16,23)/t11-,12+,13-/m0/s1
InChIKeyXNWVAJUIPHJLJT-XQQFMLRXSA-N
MW325.32 g/mol
LogP-1.83
Rot. Bonds8

About (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide

(3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide (PubChem CID 56625658) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide.

Molecular Properties

Compound Name(3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide
PubChem CID56625658
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide
SMILESO=C(NCC=Cc1ccccc1O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C15H19NO7/c17-8-11(19)12(20)13(21)14(22)15(23)16-7-3-5-9-4-1-2-6-10(9)18/h1-6,11-13,17-21H,7-8H2,(H,16,23)/t11-,12+,13-/m0/s1
InChIKeyXNWVAJUIPHJLJT-XQQFMLRXSA-N
XLogP-1.83
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide?
The IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide (CID 56625658) is (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide.
What is the SMILES notation for (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide?
The canonical SMILES for (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide is O=C(NCC=Cc1ccccc1O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide?
The InChIKey is XNWVAJUIPHJLJT-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H19NO7/c17-8-11(19)12(20)13(21)14(22)15(23)16-7-3-5-9-4-1-2-6-10(9)18/h1-6,11-13,17-21H,7-8H2,(H,16,23)/t11-,12+,13-/m0/s1.
What are the key properties of (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide?
(3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide has a molecular weight of 325.32 g/mol, XLogP of -1.83, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4,5,6-tetrahydroxy-N-[3-(2-hydroxyphenyl)prop-2-enyl]-2-oxohexanamide is sourced from PubChem (CID 56625658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).