(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid

C36H54FNO4Si2 — CID 90863885

About (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid

(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid (PubChem CID 90863885) has the molecular formula C36H54FNO4Si2 and a molecular weight of 640.00 g/mol. Its IUPAC name is (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid.

Molecular Properties

• Compound Name: (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid
• PubChem CID: 90863885
• Molecular Formula: C36H54FNO4Si2
• Molecular Weight: 640.00 g/mol
• Exact Mass: 639.36
• IUPAC Name: (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid
• SMILES: CC(C)n1c(C=C[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C36H54FNO4Si2/c1-25(2)38-31-16-14-13-15-30(31)34(26-17-19-27(37)20-18-26)32(38)22-21-28(41-43(9,10)35(3,4)5)23-29(24-33(39)40)42-44(11,12)36(6,7)8/h13-22,25,28-29H,23-24H2,1-12H3,(H,39,40)/t28-,29-/m0/s1
• InChIKey: IBWQNMKEIQRKHY-VMPREFPWSA-N
• XLogP: 10.69
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.00
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid?

The IUPAC name of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid (CID 90863885) is (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid.

What is the SMILES notation for (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid?

The canonical SMILES for (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid is CC(C)n1c(C=C[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid?

The InChIKey is IBWQNMKEIQRKHY-VMPREFPWSA-N. The full InChI is InChI=1S/C36H54FNO4Si2/c1-25(2)38-31-16-14-13-15-30(31)34(26-17-19-27(37)20-18-26)32(38)22-21-28(41-43(9,10)35(3,4)5)23-29(24-33(39)40)42-44(11,12)36(6,7)8/h13-22,25,28-29H,23-24H2,1-12H3,(H,39,40)/t28-,29-/m0/s1.

What are the key properties of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid?

(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid has a molecular weight of 640.00 g/mol, XLogP of 10.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid is sourced from PubChem (CID 90863885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).