methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate

C20H34F2O5 — CID 144503957

IUPACmethyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate
SMILESCC[C@H](C)CC(F)(F)C(O)CCC1CCC(COC(C)=O)C1CC(=O)OC
InChIInChI=1S/C20H34F2O5/c1-5-13(2)11-20(21,22)18(24)9-8-15-6-7-16(12-27-14(3)23)17(15)10-19(25)26-4/h13,15-18,24H,5-12H2,1-4H3/t13-,15?,16?,17?,18?/m0/s1
InChIKeyDBGDWJQWFQTEKS-FCCIYARUSA-N
MW392.48 g/mol
LogP3.97
Rot. Bonds11

About methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate

methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate (PubChem CID 144503957) has the molecular formula C20H34F2O5 and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate
PubChem CID144503957
Molecular FormulaC20H34F2O5
Molecular Weight392.48 g/mol
Exact Mass392.24
IUPAC Namemethyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate
SMILESCC[C@H](C)CC(F)(F)C(O)CCC1CCC(COC(C)=O)C1CC(=O)OC
InChIInChI=1S/C20H34F2O5/c1-5-13(2)11-20(21,22)18(24)9-8-15-6-7-16(12-27-14(3)23)17(15)10-19(25)26-4/h13,15-18,24H,5-12H2,1-4H3/t13-,15?,16?,17?,18?/m0/s1
InChIKeyDBGDWJQWFQTEKS-FCCIYARUSA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate (CID 144503957) is methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate is CC[C@H](C)CC(F)(F)C(O)CCC1CCC(COC(C)=O)C1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate?
The InChIKey is DBGDWJQWFQTEKS-FCCIYARUSA-N. The full InChI is InChI=1S/C20H34F2O5/c1-5-13(2)11-20(21,22)18(24)9-8-15-6-7-16(12-27-14(3)23)17(15)10-19(25)26-4/h13,15-18,24H,5-12H2,1-4H3/t13-,15?,16?,17?,18?/m0/s1.
What are the key properties of methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate?
methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate has a molecular weight of 392.48 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(acetyloxymethyl)-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]acetate is sourced from PubChem (CID 144503957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).