(3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H25NO8 — CID 142476511

About (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 142476511) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 142476511
• Molecular Formula: C15H25NO8
• Molecular Weight: 347.36 g/mol
• Exact Mass: 347.16
• IUPAC Name: (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCCC(=O)N[C@@H]1C(O)C=C(C(=O)O)OC1C(O)C(O)CO
• InChI: InChI=1S/C15H25NO8/c1-2-3-4-5-11(20)16-12-8(18)6-10(15(22)23)24-14(12)13(21)9(19)7-17/h6,8-9,12-14,17-19,21H,2-5,7H2,1H3,(H,16,20)(H,22,23)/t8?,9?,12-,13?,14?/m1/s1
• InChIKey: YSKBVHYEQHNEAB-QMRUGVAXSA-N
• XLogP: -1.51
• TPSA: 156.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.36
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 142476511) is (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCC(=O)N[C@@H]1C(O)C=C(C(=O)O)OC1C(O)C(O)CO.

What is the InChIKey of (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is YSKBVHYEQHNEAB-QMRUGVAXSA-N. The full InChI is InChI=1S/C15H25NO8/c1-2-3-4-5-11(20)16-12-8(18)6-10(15(22)23)24-14(12)13(21)9(19)7-17/h6,8-9,12-14,17-19,21H,2-5,7H2,1H3,(H,16,20)(H,22,23)/t8?,9?,12-,13?,14?/m1/s1.

What are the key properties of (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of -1.51, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(hexanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 142476511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).