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

C46H72O7Si — CID 18636814

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

7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (PubChem CID 18636814) has the molecular formula C46H72O7Si and a molecular weight of 765.16 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-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-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• PubChem CID: 18636814
• Molecular Formula: C46H72O7Si
• Molecular Weight: 765.16 g/mol
• Exact Mass: 764.50
• IUPAC Name: 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• SMILES: CCCCCC(C)C(CC[C@H]1C(OC2CCCCO2)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H72O7Si/c1-8-9-13-20-34(2)40(53-54(6,7)46(3,4)5)31-30-39-38(23-16-10-11-17-24-43(47)48)42(33-41(39)51-44-25-18-19-32-50-44)52-45(49)37-28-26-36(27-29-37)35-21-14-12-15-22-35/h12,14-15,21-22,26-29,34,38-42,44H,8-11,13,16-20,23-25,30-33H2,1-7H3,(H,47,48)/t34?,38-,39-,40?,41?,42+,44?/m1/s1
• InChIKey: YNEMHEQIDVRSLP-AQOGOFQWSA-N
• XLogP: 12.24
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.16
LogP ≤ 5	12.24
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-4-methylnonyl]-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-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (CID 18636814) is 7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-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-4-methylnonyl]-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-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is CCCCCC(C)C(CC[C@H]1C(OC2CCCCO2)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-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The InChIKey is YNEMHEQIDVRSLP-AQOGOFQWSA-N. The full InChI is InChI=1S/C46H72O7Si/c1-8-9-13-20-34(2)40(53-54(6,7)46(3,4)5)31-30-39-38(23-16-10-11-17-24-43(47)48)42(33-41(39)51-44-25-18-19-32-50-44)52-45(49)37-28-26-36(27-29-37)35-21-14-12-15-22-35/h12,14-15,21-22,26-29,34,38-42,44H,8-11,13,16-20,23-25,30-33H2,1-7H3,(H,47,48)/t34?,38-,39-,40?,41?,42+,44?/m1/s1.

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

7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid has a molecular weight of 765.16 g/mol, XLogP of 12.24, 22 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-4-methylnonyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is sourced from PubChem (CID 18636814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).