(3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid

C30H38N2O8 — CID 135991193

About (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid

(3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid (PubChem CID 135991193) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid
• PubChem CID: 135991193
• Molecular Formula: C30H38N2O8
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.26
• IUPAC Name: (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid
• SMILES: CCCCCc1ccc(O[C@@H]2OC(C(=O)O)[C@H](O)[C@H](O)C2O)c(-c2nc3ccc(CCCCC)cc3c(=O)[nH]2)c1
• InChI: InChI=1S/C30H38N2O8/c1-3-5-7-9-17-11-13-21-19(15-17)28(36)32-27(31-21)20-16-18(10-8-6-4-2)12-14-22(20)39-30-25(35)23(33)24(34)26(40-30)29(37)38/h11-16,23-26,30,33-35H,3-10H2,1-2H3,(H,37,38)(H,31,32,36)/t23-,24+,25?,26?,30+/m0/s1
• InChIKey: NBEHIIHDEKTQRP-ZSWQMUHTSA-N
• XLogP: 3.33
• TPSA: 162.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid (CID 135991193) is (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid is CCCCCc1ccc(O[C@@H]2OC(C(=O)O)[C@H](O)[C@H](O)C2O)c(-c2nc3ccc(CCCCC)cc3c(=O)[nH]2)c1.

What is the InChIKey of (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid?

The InChIKey is NBEHIIHDEKTQRP-ZSWQMUHTSA-N. The full InChI is InChI=1S/C30H38N2O8/c1-3-5-7-9-17-11-13-21-19(15-17)28(36)32-27(31-21)20-16-18(10-8-6-4-2)12-14-22(20)39-30-25(35)23(33)24(34)26(40-30)29(37)38/h11-16,23-26,30,33-35H,3-10H2,1-2H3,(H,37,38)(H,31,32,36)/t23-,24+,25?,26?,30+/m0/s1.

What are the key properties of (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid?

(3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 3.33, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 135991193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).