methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate

C23H42F2O4 — CID 71175321

IUPACmethyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1C
InChIInChI=1S/C23H42F2O4/c1-5-16(2)15-23(24,25)21(27)13-12-18-17(3)14-20(26)19(18)10-8-6-7-9-11-22(28)29-4/h16-21,26-27H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21?/m0/s1
InChIKeyWZEZSGRXXWCDFN-HPBCMJTOSA-N
MW420.58 g/mol
LogP5.35
Rot. Bonds14

About methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate (PubChem CID 71175321) has the molecular formula C23H42F2O4 and a molecular weight of 420.58 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate
PubChem CID71175321
Molecular FormulaC23H42F2O4
Molecular Weight420.58 g/mol
Exact Mass420.31
IUPAC Namemethyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1C
InChIInChI=1S/C23H42F2O4/c1-5-16(2)15-23(24,25)21(27)13-12-18-17(3)14-20(26)19(18)10-8-6-7-9-11-22(28)29-4/h16-21,26-27H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21?/m0/s1
InChIKeyWZEZSGRXXWCDFN-HPBCMJTOSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate (CID 71175321) is methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1C.
What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate?
The InChIKey is WZEZSGRXXWCDFN-HPBCMJTOSA-N. The full InChI is InChI=1S/C23H42F2O4/c1-5-16(2)15-23(24,25)21(27)13-12-18-17(3)14-20(26)19(18)10-8-6-7-9-11-22(28)29-4/h16-21,26-27H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21?/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate has a molecular weight of 420.58 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate is sourced from PubChem (CID 71175321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).