butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

C30H50F2O6 — CID 71169222

IUPACbutyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-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)C[C@@H](C)CC
InChIInChI=1S/C30H50F2O6/c1-4-6-18-36-28(35)14-10-8-7-9-13-23-24(16-17-27(34)30(31,32)21-22(3)5-2)26(20-25(23)33)38-29-15-11-12-19-37-29/h22-24,26,29H,4-21H2,1-3H3/t22-,23+,24+,26+,29?/m0/s1
InChIKeyTYELISJNDLZSHP-VKATWUCKSA-N
MW544.72 g/mol
LogP7.21
Rot. Bonds19

About butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (PubChem CID 71169222) has the molecular formula C30H50F2O6 and a molecular weight of 544.72 g/mol. Its IUPAC name is butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
PubChem CID71169222
Molecular FormulaC30H50F2O6
Molecular Weight544.72 g/mol
Exact Mass544.36
IUPAC Namebutyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-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)C[C@@H](C)CC
InChIInChI=1S/C30H50F2O6/c1-4-6-18-36-28(35)14-10-8-7-9-13-23-24(16-17-27(34)30(31,32)21-22(3)5-2)26(20-25(23)33)38-29-15-11-12-19-37-29/h22-24,26,29H,4-21H2,1-3H3/t22-,23+,24+,26+,29?/m0/s1
InChIKeyTYELISJNDLZSHP-VKATWUCKSA-N
XLogP7.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate 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 butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (CID 71169222) is butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-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)C[C@@H](C)CC.
What is the InChIKey of butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The InChIKey is TYELISJNDLZSHP-VKATWUCKSA-N. The full InChI is InChI=1S/C30H50F2O6/c1-4-6-18-36-28(35)14-10-8-7-9-13-23-24(16-17-27(34)30(31,32)21-22(3)5-2)26(20-25(23)33)38-29-15-11-12-19-37-29/h22-24,26,29H,4-21H2,1-3H3/t22-,23+,24+,26+,29?/m0/s1.
What are the key properties of butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate has a molecular weight of 544.72 g/mol, XLogP of 7.21, 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-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 71169222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).