7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C32H55ClO6Si — CID 68937628

About 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 68937628) has the molecular formula C32H55ClO6Si and a molecular weight of 599.33 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 68937628
• Molecular Formula: C32H55ClO6Si
• Molecular Weight: 599.33 g/mol
• Exact Mass: 598.35
• IUPAC Name: 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: C[C@H](CCCC(=O)C=C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](Cl)C[C@H]1OC1CCCCO1)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H55ClO6Si/c1-24(23-38-40(5,6)32(2,3)4)14-13-15-25(34)19-20-27-26(16-9-7-8-10-17-30(35)36)28(33)22-29(27)39-31-18-11-12-21-37-31/h7,9,19-20,24,26-29,31H,8,10-18,21-23H2,1-6H3,(H,35,36)/t24-,26-,27+,28+,29-,31?/m1/s1
• InChIKey: HEPUWWXVLFZGTE-CTADDWOWSA-N
• XLogP: 8.30
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.33
LogP ≤ 5	8.30
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 68937628) is 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is C[C@H](CCCC(=O)C=C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](Cl)C[C@H]1OC1CCCCO1)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is HEPUWWXVLFZGTE-CTADDWOWSA-N. The full InChI is InChI=1S/C32H55ClO6Si/c1-24(23-38-40(5,6)32(2,3)4)14-13-15-25(34)19-20-27-26(16-9-7-8-10-17-30(35)36)28(33)22-29(27)39-31-18-11-12-21-37-31/h7,9,19-20,24,26-29,31H,8,10-18,21-23H2,1-6H3,(H,35,36)/t24-,26-,27+,28+,29-,31?/m1/s1.

What are the key properties of 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 599.33 g/mol, XLogP of 8.30, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 68937628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).