butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

C29H48F2O6 — CID 71160519

IUPACbutyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1CCC(=O)C(F)(F)CCCC
InChIInChI=1S/C29H48F2O6/c1-3-5-18-29(30,31)26(33)17-16-23-22(13-9-7-8-10-14-27(34)35-19-6-4-2)24(32)21-25(23)37-28-15-11-12-20-36-28/h22-23,25,28H,3-21H2,1-2H3/t22-,23-,25-,28?/m1/s1
InChIKeyASJUYMBFIGVJKU-IHVGNTAMSA-N
MW530.69 g/mol
LogP6.96
Rot. Bonds19

About butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (PubChem CID 71160519) has the molecular formula C29H48F2O6 and a molecular weight of 530.69 g/mol. Its IUPAC name is butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
PubChem CID71160519
Molecular FormulaC29H48F2O6
Molecular Weight530.69 g/mol
Exact Mass530.34
IUPAC Namebutyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1CCC(=O)C(F)(F)CCCC
InChIInChI=1S/C29H48F2O6/c1-3-5-18-29(30,31)26(33)17-16-23-22(13-9-7-8-10-14-27(34)35-19-6-4-2)24(32)21-25(23)37-28-15-11-12-20-36-28/h22-23,25,28H,3-21H2,1-2H3/t22-,23-,25-,28?/m1/s1
InChIKeyASJUYMBFIGVJKU-IHVGNTAMSA-N
XLogP6.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (CID 71160519) is butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is CCCCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1CCC(=O)C(F)(F)CCCC.
What is the InChIKey of butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The InChIKey is ASJUYMBFIGVJKU-IHVGNTAMSA-N. The full InChI is InChI=1S/C29H48F2O6/c1-3-5-18-29(30,31)26(33)17-16-23-22(13-9-7-8-10-14-27(34)35-19-6-4-2)24(32)21-25(23)37-28-15-11-12-20-36-28/h22-23,25,28H,3-21H2,1-2H3/t22-,23-,25-,28?/m1/s1.
What are the key properties of butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate has a molecular weight of 530.69 g/mol, XLogP of 6.96, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 71160519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).