7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C33H62O6Si — CID 57261885

About 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 57261885) has the molecular formula C33H62O6Si and a molecular weight of 582.94 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 57261885
• Molecular Formula: C33H62O6Si
• Molecular Weight: 582.94 g/mol
• Exact Mass: 582.43
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: CCCCCC(C)[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H62O6Si/c1-8-9-12-17-25(2)29(39-40(6,7)33(3,4)5)22-21-27-26(18-13-10-11-14-19-31(35)36)28(34)24-30(27)38-32-20-15-16-23-37-32/h10,13,25-30,32,34H,8-9,11-12,14-24H2,1-7H3,(H,35,36)/t25?,26-,27-,28+,29+,30?,32?/m1/s1
• InChIKey: UFSWPTOVMWTPFB-PIBIPAAFSA-N
• XLogP: 8.48
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.94
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 57261885) is 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CCCCCC(C)[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is UFSWPTOVMWTPFB-PIBIPAAFSA-N. The full InChI is InChI=1S/C33H62O6Si/c1-8-9-12-17-25(2)29(39-40(6,7)33(3,4)5)22-21-27-26(18-13-10-11-14-19-31(35)36)28(34)24-30(27)38-32-20-15-16-23-37-32/h10,13,25-30,32,34H,8-9,11-12,14-24H2,1-7H3,(H,35,36)/t25?,26-,27-,28+,29+,30?,32?/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 582.94 g/mol, XLogP of 8.48, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57261885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).