methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate

C30H55BrO5Si — CID 57323008

About methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate

methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate (PubChem CID 57323008) has the molecular formula C30H55BrO5Si and a molecular weight of 603.76 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate
• PubChem CID: 57323008
• Molecular Formula: C30H55BrO5Si
• Molecular Weight: 603.76 g/mol
• Exact Mass: 602.30
• IUPAC Name: methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate
• SMILES: CCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(Br)C[C@@H]1[C@@H](CCCCC=CC(=O)OC)CC[C@H]1OC(C)=O
• InChI: InChI=1S/C30H55BrO5Si/c1-10-11-16-22(2)29(36-37(8,9)30(4,5)6)26(31)21-25-24(19-20-27(25)35-23(3)32)17-14-12-13-15-18-28(33)34-7/h15,18,22,24-27,29H,10-14,16-17,19-21H2,1-9H3/t22-,24-,25+,26?,27+,29-/m0/s1
• InChIKey: RPCQKMDSSGXZQZ-MGXQMJAXSA-N
• XLogP: 8.60
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate?

The IUPAC name of methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate (CID 57323008) is methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate.

What is the SMILES notation for methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate?

The canonical SMILES for methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate is CCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(Br)C[C@@H]1[C@@H](CCCCC=CC(=O)OC)CC[C@H]1OC(C)=O.

What is the InChIKey of methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate?

The InChIKey is RPCQKMDSSGXZQZ-MGXQMJAXSA-N. The full InChI is InChI=1S/C30H55BrO5Si/c1-10-11-16-22(2)29(36-37(8,9)30(4,5)6)26(31)21-25-24(19-20-27(25)35-23(3)32)17-14-12-13-15-18-28(33)34-7/h15,18,22,24-27,29H,10-14,16-17,19-21H2,1-9H3/t22-,24-,25+,26?,27+,29-/m0/s1.

What are the key properties of methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate?

methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate has a molecular weight of 603.76 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate is sourced from PubChem (CID 57323008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).