(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid

C25H42O11 — CID 58882419

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid (PubChem CID 58882419) has the molecular formula C25H42O11 and a molecular weight of 518.60 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
• PubChem CID: 58882419
• Molecular Formula: C25H42O11
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.27
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
• SMILES: CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H42O11/c1-2-3-6-9-15-16(18(27)14-17(15)26)10-7-4-5-8-11-19(28)34-12-13-35-25-22(31)20(29)21(30)23(36-25)24(32)33/h15-17,20-23,25-26,29-31H,2-14H2,1H3,(H,32,33)/t15?,16?,17?,20-,21-,22+,23-,25?/m0/s1
• InChIKey: OANLKQCZVKQFTM-LDMQEEHYSA-N
• XLogP: 0.93
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid (CID 58882419) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid is CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?

The InChIKey is OANLKQCZVKQFTM-LDMQEEHYSA-N. The full InChI is InChI=1S/C25H42O11/c1-2-3-6-9-15-16(18(27)14-17(15)26)10-7-4-5-8-11-19(28)34-12-13-35-25-22(31)20(29)21(30)23(36-25)24(32)33/h15-17,20-23,25-26,29-31H,2-14H2,1H3,(H,32,33)/t15?,16?,17?,20-,21-,22+,23-,25?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid has a molecular weight of 518.60 g/mol, XLogP of 0.93, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 58882419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).