methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate

C24H42F2O5 — CID 143522944

IUPACmethyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CO)CC[C@H]1CCC(OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C24H42F2O5/c1-4-5-16-24(25,26)20(17-27)14-12-19-13-15-22(31-18(2)28)21(19)10-8-6-7-9-11-23(29)30-3/h19-22,27H,4-17H2,1-3H3/t19-,20?,21?,22?/m0/s1
InChIKeyYCSQXBWCJGDIRA-HNEARETJSA-N
MW448.59 g/mol
LogP5.67
Rot. Bonds16

About methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate

methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate (PubChem CID 143522944) has the molecular formula C24H42F2O5 and a molecular weight of 448.59 g/mol. Its IUPAC name is methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate
PubChem CID143522944
Molecular FormulaC24H42F2O5
Molecular Weight448.59 g/mol
Exact Mass448.30
IUPAC Namemethyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CO)CC[C@H]1CCC(OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C24H42F2O5/c1-4-5-16-24(25,26)20(17-27)14-12-19-13-15-22(31-18(2)28)21(19)10-8-6-7-9-11-23(29)30-3/h19-22,27H,4-17H2,1-3H3/t19-,20?,21?,22?/m0/s1
InChIKeyYCSQXBWCJGDIRA-HNEARETJSA-N
XLogP5.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
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-[4,4-difluoro-3-(hydroxymethyl)octyl]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-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate (CID 143522944) is methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate is CCCCC(F)(F)C(CO)CC[C@H]1CCC(OC(C)=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate?
The InChIKey is YCSQXBWCJGDIRA-HNEARETJSA-N. The full InChI is InChI=1S/C24H42F2O5/c1-4-5-16-24(25,26)20(17-27)14-12-19-13-15-22(31-18(2)28)21(19)10-8-6-7-9-11-23(29)30-3/h19-22,27H,4-17H2,1-3H3/t19-,20?,21?,22?/m0/s1.
What are the key properties of methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate?
methyl 7-[(5S)-2-acetyloxy-5-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate has a molecular weight of 448.59 g/mol, XLogP of 5.67, 16 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-[4,4-difluoro-3-(hydroxymethyl)octyl]cyclopentyl]heptanoate is sourced from PubChem (CID 143522944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).