methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate

C28H56O5Si2 — CID 12016389

About methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate (PubChem CID 12016389) has the molecular formula C28H56O5Si2 and a molecular weight of 528.92 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
• PubChem CID: 12016389
• Molecular Formula: C28H56O5Si2
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.37
• IUPAC Name: methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
• SMILES: COC(=O)CCCCCC[C@@H]1[C@@H](CCC=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H56O5Si2/c1-27(2,3)34(8,9)32-24-21-25(33-35(10,11)28(4,5)6)23(18-16-20-29)22(24)17-14-12-13-15-19-26(30)31-7/h20,22-25H,12-19,21H2,1-11H3/t22-,23-,24+,25-/m1/s1
• InChIKey: HBPRLNUHHBOIIF-ZKGSSEMHSA-N
• XLogP: 7.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate (CID 12016389) is methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate?

The InChIKey is HBPRLNUHHBOIIF-ZKGSSEMHSA-N. The full InChI is InChI=1S/C28H56O5Si2/c1-27(2,3)34(8,9)32-24-21-25(33-35(10,11)28(4,5)6)23(18-16-20-29)22(24)17-14-12-13-15-19-26(30)31-7/h20,22-25H,12-19,21H2,1-11H3/t22-,23-,24+,25-/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate?

methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate has a molecular weight of 528.92 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate is sourced from PubChem (CID 12016389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).