7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid

C40H62O6Si — CID 18636918

About 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (PubChem CID 18636918) has the molecular formula C40H62O6Si and a molecular weight of 667.02 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• PubChem CID: 18636918
• Molecular Formula: C40H62O6Si
• Molecular Weight: 667.02 g/mol
• Exact Mass: 666.43
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• SMILES: CCCCC[C@@](C)(CC[C@H]1C(O)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H62O6Si/c1-8-9-17-27-40(5,46-47(6,7)39(2,3)4)28-26-33-34(20-15-10-11-16-21-37(42)43)36(29-35(33)41)45-38(44)32-24-22-31(23-25-32)30-18-13-12-14-19-30/h12-14,18-19,22-25,33-36,41H,8-11,15-17,20-21,26-29H2,1-7H3,(H,42,43)/t33-,34-,35?,36+,40+/m1/s1
• InChIKey: KUCMTBUSEAGSQB-OGRWBTRSSA-N
• XLogP: 10.44
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	10.44
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (CID 18636918) is 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is CCCCC[C@@](C)(CC[C@H]1C(O)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCCC(=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-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The InChIKey is KUCMTBUSEAGSQB-OGRWBTRSSA-N. The full InChI is InChI=1S/C40H62O6Si/c1-8-9-17-27-40(5,46-47(6,7)39(2,3)4)28-26-33-34(20-15-10-11-16-21-37(42)43)36(29-35(33)41)45-38(44)32-24-22-31(23-25-32)30-18-13-12-14-19-30/h12-14,18-19,22-25,33-36,41H,8-11,15-17,20-21,26-29H2,1-7H3,(H,42,43)/t33-,34-,35?,36+,40+/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid has a molecular weight of 667.02 g/mol, XLogP of 10.44, 19 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-3-methyloctyl]-3-hydroxy-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is sourced from PubChem (CID 18636918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).