methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate

C36H68O5Si2 — CID 90791084

About methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 90791084) has the molecular formula C36H68O5Si2 and a molecular weight of 637.11 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 90791084
• Molecular Formula: C36H68O5Si2
• Molecular Weight: 637.11 g/mol
• Exact Mass: 636.46
• IUPAC Name: methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
• SMILES: CCCC1(C(CC=C[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
• InChI: InChI=1S/C36H68O5Si2/c1-13-24-36(25-19-26-36)32(41-43(11,12)35(5,6)7)22-18-21-29-28(20-16-14-15-17-23-33(38)39-8)30(37)27-31(29)40-42(9,10)34(2,3)4/h14,16,18,21,28-32,37H,13,15,17,19-20,22-27H2,1-12H3/t28-,29-,30-,31-,32?/m1/s1
• InChIKey: KIXUJFKAPQJTHX-FTTFCUNYSA-N
• XLogP: 9.97
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.11
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
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 methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate (CID 90791084) is methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate is CCCC1(C(CC=C[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1.

What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is KIXUJFKAPQJTHX-FTTFCUNYSA-N. The full InChI is InChI=1S/C36H68O5Si2/c1-13-24-36(25-19-26-36)32(41-43(11,12)35(5,6)7)22-18-21-29-28(20-16-14-15-17-23-33(38)39-8)30(37)27-31(29)40-42(9,10)34(2,3)4/h14,16,18,21,28-32,37H,13,15,17,19-20,22-27H2,1-12H3/t28-,29-,30-,31-,32?/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 637.11 g/mol, XLogP of 9.97, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90791084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).