methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate

C24H42F2O5 — CID 144503950

IUPACmethyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@H]1CCC(OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C24H42F2O5/c1-5-17(2)16-24(25,26)22(28)15-13-19-12-14-21(31-18(3)27)20(19)10-8-6-7-9-11-23(29)30-4/h17,19-22,28H,5-16H2,1-4H3/t17-,19+,20?,21?,22?/m0/s1
InChIKeyPYAWOBJOPFMDPG-LFGNLZFBSA-N
MW448.59 g/mol
LogP5.67
Rot. Bonds15

About methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate

methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate (PubChem CID 144503950) has the molecular formula C24H42F2O5 and a molecular weight of 448.59 g/mol. Its IUPAC name is methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
PubChem CID144503950
Molecular FormulaC24H42F2O5
Molecular Weight448.59 g/mol
Exact Mass448.30
IUPAC Namemethyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@H]1CCC(OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C24H42F2O5/c1-5-17(2)16-24(25,26)22(28)15-13-19-12-14-21(31-18(3)27)20(19)10-8-6-7-9-11-23(29)30-4/h17,19-22,28H,5-16H2,1-4H3/t17-,19+,20?,21?,22?/m0/s1
InChIKeyPYAWOBJOPFMDPG-LFGNLZFBSA-N
XLogP5.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
CID 58749584
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175317
methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 123838331
methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175316
4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate
CID 160919393
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149931
methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594946
methyl 11-methyltridecanoate
CID 14122942
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 10,15-dimethylheptadecanoate
CID 162457552

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate (CID 144503950) is methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(O)CC[C@H]1CCC(OC(C)=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate?
The InChIKey is PYAWOBJOPFMDPG-LFGNLZFBSA-N. The full InChI is InChI=1S/C24H42F2O5/c1-5-17(2)16-24(25,26)22(28)15-13-19-12-14-21(31-18(3)27)20(19)10-8-6-7-9-11-23(29)30-4/h17,19-22,28H,5-16H2,1-4H3/t17-,19+,20?,21?,22?/m0/s1.
What are the key properties of methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate?
methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate has a molecular weight of 448.59 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate is sourced from PubChem (CID 144503950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).