methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate

C32H54O4Si — CID 58260079

About methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate (PubChem CID 58260079) has the molecular formula C32H54O4Si and a molecular weight of 530.87 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
• PubChem CID: 58260079
• Molecular Formula: C32H54O4Si
• Molecular Weight: 530.87 g/mol
• Exact Mass: 530.38
• IUPAC Name: methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
• SMILES: CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2C)cc1
• InChI: InChI=1S/C32H54O4Si/c1-9-10-13-17-29(36-37(7,8)32(3,4)5)25-19-21-26(22-20-25)31-24(2)23-28(33)27(31)16-14-11-12-15-18-30(34)35-6/h11,14,19-22,24,27-29,31,33H,9-10,12-13,15-18,23H2,1-8H3/b14-11-/t24-,27+,28+,29?,31-/m1/s1
• InChIKey: DQAPSDPGHOJOBO-JMHWUPDOSA-N
• XLogP: 8.72
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.87
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate (CID 58260079) is methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate is CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2C)cc1.

What is the InChIKey of methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?

The InChIKey is DQAPSDPGHOJOBO-JMHWUPDOSA-N. The full InChI is InChI=1S/C32H54O4Si/c1-9-10-13-17-29(36-37(7,8)32(3,4)5)25-19-21-26(22-20-25)31-24(2)23-28(33)27(31)16-14-11-12-15-18-30(34)35-6/h11,14,19-22,24,27-29,31,33H,9-10,12-13,15-18,23H2,1-8H3/b14-11-/t24-,27+,28+,29?,31-/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate has a molecular weight of 530.87 g/mol, XLogP of 8.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 58260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).