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

C₁₆H₂₇NO₈ — CID 158667811

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

(3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 158667811) has the molecular formula C₁₆H₂₇NO₈ and a molecular weight of 361.39 g/mol. Its IUPAC name is (3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 158667811
• Molecular Formula: C₁₆H₂₇NO₈
• Molecular Weight: 361.39 g/mol
• Exact Mass: 361.17
• IUPAC Name: (3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCCCC(=O)N[C@@H]1C(O)C=C(C(=O)O)OC1C(O)C(O)CO
• InChI: InChI=1S/C16H27NO8/c1-2-3-4-5-6-12(21)17-13-9(19)7-11(16(23)24)25-15(13)14(22)10(20)8-18/h7,9-10,13-15,18-20,22H,2-6,8H2,1H3,(H,17,21)(H,23,24)/t9?,10?,13-,14?,15?/m1/s1
• InChIKey: IDORHNCYWWBDRE-BZORQXCASA-N
• XLogP: -1.12
• TPSA: 156.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.39
LogP ≤ 5	-1.12
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-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 158667811) is (3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

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

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

The InChIKey is IDORHNCYWWBDRE-BZORQXCASA-N. The full InChI is InChI=1S/C16H27NO8/c1-2-3-4-5-6-12(21)17-13-9(19)7-11(16(23)24)25-15(13)14(22)10(20)8-18/h7,9-10,13-15,18-20,22H,2-6,8H2,1H3,(H,17,21)(H,23,24)/t9?,10?,13-,14?,15?/m1/s1.

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

(3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of -1.12, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(heptanoylamino)-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 158667811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158667811 — identifiers, structure, computed properties (public domain)

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