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

C44H66O7Si — CID 18636811

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

7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (PubChem CID 18636811) has the molecular formula C44H66O7Si and a molecular weight of 735.09 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• PubChem CID: 18636811
• Molecular Formula: C44H66O7Si
• Molecular Weight: 735.09 g/mol
• Exact Mass: 734.46
• IUPAC Name: 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CC[C@H]1C(OC2CCCCO2)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCCC(=O)O)C1CCCC1
• InChI: InChI=1S/C44H66O7Si/c1-44(2,3)52(4,5)51-38(34-19-13-14-20-34)29-28-37-36(21-11-6-7-12-22-41(45)46)40(31-39(37)49-42-23-15-16-30-48-42)50-43(47)35-26-24-33(25-27-35)32-17-9-8-10-18-32/h8-10,17-18,24-27,34,36-40,42H,6-7,11-16,19-23,28-31H2,1-5H3,(H,45,46)/t36-,37-,38?,39?,40+,42?/m1/s1
• InChIKey: HNDQXVWMOJXTMO-RDDUIHAASA-N
• XLogP: 11.21
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.09
LogP ≤ 5	11.21
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (CID 18636811) is 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid.

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

The canonical SMILES for 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is CC(C)(C)[Si](C)(C)OC(CC[C@H]1C(OC2CCCCO2)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCCC(=O)O)C1CCCC1.

What is the InChIKey of 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The InChIKey is HNDQXVWMOJXTMO-RDDUIHAASA-N. The full InChI is InChI=1S/C44H66O7Si/c1-44(2,3)52(4,5)51-38(34-19-13-14-20-34)29-28-37-36(21-11-6-7-12-22-41(45)46)40(31-39(37)49-42-23-15-16-30-48-42)50-43(47)35-26-24-33(25-27-35)32-17-9-8-10-18-32/h8-10,17-18,24-27,34,36-40,42H,6-7,11-16,19-23,28-31H2,1-5H3,(H,45,46)/t36-,37-,38?,39?,40+,42?/m1/s1.

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

7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid has a molecular weight of 735.09 g/mol, XLogP of 11.21, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is sourced from PubChem (CID 18636811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).