(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione

C14H19NO6 — CID 22863050

IUPAC(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione
SMILESCc1ccccc1C(=O)C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H19NO6/c1-7-4-2-3-5-8(7)11(18)13(20)10(15)14(21)12(19)9(17)6-16/h2-5,9-10,12,14,16-17,19,21H,6,15H2,1H3/t9-,10+,12-,14-/m1/s1
InChIKeyAIKRQTDEBUKZAM-IQOUGMIPSA-N
MW297.31 g/mol
LogP-1.85
Rot. Bonds7

About (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione

(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione (PubChem CID 22863050) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione
PubChem CID22863050
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione
SMILESCc1ccccc1C(=O)C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H19NO6/c1-7-4-2-3-5-8(7)11(18)13(20)10(15)14(21)12(19)9(17)6-16/h2-5,9-10,12,14,16-17,19,21H,6,15H2,1H3/t9-,10+,12-,14-/m1/s1
InChIKeyAIKRQTDEBUKZAM-IQOUGMIPSA-N
XLogP-1.85
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione?
The IUPAC name of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione (CID 22863050) is (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione.
What is the SMILES notation for (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione?
The canonical SMILES for (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione is Cc1ccccc1C(=O)C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione?
The InChIKey is AIKRQTDEBUKZAM-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H19NO6/c1-7-4-2-3-5-8(7)11(18)13(20)10(15)14(21)12(19)9(17)6-16/h2-5,9-10,12,14,16-17,19,21H,6,15H2,1H3/t9-,10+,12-,14-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione?
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione has a molecular weight of 297.31 g/mol, XLogP of -1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione is sourced from PubChem (CID 22863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).