methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate

C27H47FO6Si — CID 15224617

IUPACmethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
SMILESCCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC(=O)C(F)CCCC(=O)OC
InChIInChI=1S/C27H47FO6Si/c1-8-9-10-12-19(29)15-16-20-21(17-24(31)22(28)13-11-14-26(32)33-5)23(30)18-25(20)34-35(6,7)27(2,3)4/h20-22,25H,8-18H2,1-7H3/t20-,21-,22?,25-/m1/s1
InChIKeyJODWRNOVMXIKNI-VAQXQZKTSA-N
MW514.75 g/mol
LogP6.15
Rot. Bonds16

About methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate (PubChem CID 15224617) has the molecular formula C27H47FO6Si and a molecular weight of 514.75 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
PubChem CID15224617
Molecular FormulaC27H47FO6Si
Molecular Weight514.75 g/mol
Exact Mass514.31
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
SMILESCCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC(=O)C(F)CCCC(=O)OC
InChIInChI=1S/C27H47FO6Si/c1-8-9-10-12-19(29)15-16-20-21(17-24(31)22(28)13-11-14-26(32)33-5)23(30)18-25(20)34-35(6,7)27(2,3)4/h20-22,25H,8-18H2,1-7H3/t20-,21-,22?,25-/m1/s1
InChIKeyJODWRNOVMXIKNI-VAQXQZKTSA-N
XLogP6.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate (CID 15224617) is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate is CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC(=O)C(F)CCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
The InChIKey is JODWRNOVMXIKNI-VAQXQZKTSA-N. The full InChI is InChI=1S/C27H47FO6Si/c1-8-9-10-12-19(29)15-16-20-21(17-24(31)22(28)13-11-14-26(32)33-5)23(30)18-25(20)34-35(6,7)27(2,3)4/h20-22,25H,8-18H2,1-7H3/t20-,21-,22?,25-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate?
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate has a molecular weight of 514.75 g/mol, XLogP of 6.15, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate is sourced from PubChem (CID 15224617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).