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

C28H46F2O7 — CID 59644965

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H46F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h21-24,27H,4-19H2,1-3H3/t21-,22-,23+,24-,27?/m1/s1
InChIKeyIOTUOAJRNQSCCG-GOUKNRKJSA-N
MW532.67 g/mol
LogP6.15
Rot. Bonds17

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

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 59644965) has the molecular formula C28H46F2O7 and a molecular weight of 532.67 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID59644965
Molecular FormulaC28H46F2O7
Molecular Weight532.67 g/mol
Exact Mass532.32
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H46F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h21-24,27H,4-19H2,1-3H3/t21-,22-,23+,24-,27?/m1/s1
InChIKeyIOTUOAJRNQSCCG-GOUKNRKJSA-N
XLogP6.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]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 methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 59644965) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is IOTUOAJRNQSCCG-GOUKNRKJSA-N. The full InChI is InChI=1S/C28H46F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h21-24,27H,4-19H2,1-3H3/t21-,22-,23+,24-,27?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 532.67 g/mol, XLogP of 6.15, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 59644965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).