2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid

C27H42O7 — CID 54480040

About 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid

2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid (PubChem CID 54480040) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid
• PubChem CID: 54480040
• Molecular Formula: C27H42O7
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.29
• IUPAC Name: 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid
• SMILES: C=C1CC[C@H](CCCCC2CCC(C)C2)[C@H]1C[C@H]1OC1CCC(OC(C)=O)(OC(C)=O)C(=O)O
• InChI: InChI=1S/C27H42O7/c1-17-9-11-21(15-17)7-5-6-8-22-12-10-18(2)23(22)16-25-24(32-25)13-14-27(26(30)31,33-19(3)28)34-20(4)29/h17,21-25H,2,5-16H2,1,3-4H3,(H,30,31)/t17?,21?,22-,23-,24?,25+/m0/s1
• InChIKey: XOIXKJZRCMOQJY-ZAISTPRUSA-N
• XLogP: 5.41
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid?

The IUPAC name of 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid (CID 54480040) is 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid.

What is the SMILES notation for 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid?

The canonical SMILES for 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid is C=C1CC[C@H](CCCCC2CCC(C)C2)[C@H]1C[C@H]1OC1CCC(OC(C)=O)(OC(C)=O)C(=O)O.

What is the InChIKey of 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid?

The InChIKey is XOIXKJZRCMOQJY-ZAISTPRUSA-N. The full InChI is InChI=1S/C27H42O7/c1-17-9-11-21(15-17)7-5-6-8-22-12-10-18(2)23(22)16-25-24(32-25)13-14-27(26(30)31,33-19(3)28)34-20(4)29/h17,21-25H,2,5-16H2,1,3-4H3,(H,30,31)/t17?,21?,22-,23-,24?,25+/m0/s1.

What are the key properties of 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid?

2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid has a molecular weight of 478.63 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 54480040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).