methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate

C24H42F2O3 — CID 71175317

IUPACmethyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)OC)[C@@H](C)C[C@H]1C
InChIInChI=1S/C24H42F2O3/c1-6-17(2)16-24(25,26)22(27)14-13-21-19(4)15-18(3)20(21)11-9-7-8-10-12-23(28)29-5/h17-21H,6-16H2,1-5H3/t17-,18-,19+,20?,21-/m0/s1
InChIKeyOXJAXSVPBDHPBA-JKMPKNINSA-N
MW416.59 g/mol
LogP6.83
Rot. Bonds14

About methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate

methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate (PubChem CID 71175317) has the molecular formula C24H42F2O3 and a molecular weight of 416.59 g/mol. Its IUPAC name is methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate
PubChem CID71175317
Molecular FormulaC24H42F2O3
Molecular Weight416.59 g/mol
Exact Mass416.31
IUPAC Namemethyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)OC)[C@@H](C)C[C@H]1C
InChIInChI=1S/C24H42F2O3/c1-6-17(2)16-24(25,26)22(27)14-13-21-19(4)15-18(3)20(21)11-9-7-8-10-12-23(28)29-5/h17-21H,6-16H2,1-5H3/t17-,18-,19+,20?,21-/m0/s1
InChIKeyOXJAXSVPBDHPBA-JKMPKNINSA-N
XLogP6.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175316
(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
CID 144503968
methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
CID 144503950
methyl 5-(2,3,4,5-tetramethylcyclopentyl)pentanoate
CID 59909521
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
methyl 10,15-dimethylheptadecanoate
CID 162457552
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395
methyl 9,13-dimethylpentadecanoate
CID 162457550

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate (CID 71175317) is methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)OC)[C@@H](C)C[C@H]1C.
What is the InChIKey of methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate?
The InChIKey is OXJAXSVPBDHPBA-JKMPKNINSA-N. The full InChI is InChI=1S/C24H42F2O3/c1-6-17(2)16-24(25,26)22(27)14-13-21-19(4)15-18(3)20(21)11-9-7-8-10-12-23(28)29-5/h17-21H,6-16H2,1-5H3/t17-,18-,19+,20?,21-/m0/s1.
What are the key properties of methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate?
methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate has a molecular weight of 416.59 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate is sourced from PubChem (CID 71175317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).