(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane

C31H54O13 — CID 90823072

About (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane

(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane (PubChem CID 90823072) has the molecular formula C31H54O13 and a molecular weight of 634.76 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
• PubChem CID: 90823072
• Molecular Formula: C31H54O13
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.36
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
• SMILES: CC.CC.CCCCCC1C(OC(=O)CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
• InChI: InChI=1S/C27H42O13.2C2H6/c1-2-3-6-10-16-15(9-7-4-5-8-11-19(29)30)17(28)14-18(16)38-20(31)12-13-21(32)39-27-24(35)22(33)23(34)25(40-27)26(36)37;2*1-2/h15-16,18,22-25,27,33-35H,2-14H2,1H3,(H,29,30)(H,36,37);2*1-2H3/t15?,16?,18?,22-,23-,24+,25-,27?;;/m0../s1
• InChIKey: IWZZREURQVIZIJ-MWPCTPEGSA-N
• XLogP: 3.38
• TPSA: 214.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane (CID 90823072) is (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane is CC.CC.CCCCCC1C(OC(=O)CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?

The InChIKey is IWZZREURQVIZIJ-MWPCTPEGSA-N. The full InChI is InChI=1S/C27H42O13.2C2H6/c1-2-3-6-10-16-15(9-7-4-5-8-11-19(29)30)17(28)14-18(16)38-20(31)12-13-21(32)39-27-24(35)22(33)23(34)25(40-27)26(36)37;2*1-2/h15-16,18,22-25,27,33-35H,2-14H2,1H3,(H,29,30)(H,36,37);2*1-2H3/t15?,16?,18?,22-,23-,24+,25-,27?;;/m0../s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane?

(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 634.76 g/mol, XLogP of 3.38, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 90823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).