ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C23H34F2O5 — CID 59075700

IUPACethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc(F)cc(F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H34F2O5/c1-2-30-23(29)8-6-4-3-5-7-18-19(22(28)14-21(18)27)9-10-20(26)15-11-16(24)13-17(25)12-15/h11-13,18-22,26-28H,2-10,14H2,1H3/t18-,19-,20?,21+,22-/m1/s1
InChIKeyUZWHLKIDNBTEIK-NUIBLQIESA-N
MW428.52 g/mol
LogP4.04
Rot. Bonds12

About ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 59075700) has the molecular formula C23H34F2O5 and a molecular weight of 428.52 g/mol. Its IUPAC name is ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID59075700
Molecular FormulaC23H34F2O5
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Nameethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc(F)cc(F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H34F2O5/c1-2-30-23(29)8-6-4-3-5-7-18-19(22(28)14-21(18)27)9-10-20(26)15-11-16(24)13-17(25)12-15/h11-13,18-22,26-28H,2-10,14H2,1H3/t18-,19-,20?,21+,22-/m1/s1
InChIKeyUZWHLKIDNBTEIK-NUIBLQIESA-N
XLogP4.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate with MolForge

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Related Compounds

ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 126625970
ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
CID 22970251
[(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 11699316
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
CID 146794550
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
methyl 7-[(1R,2R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
CID 58654680
7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
CID 142015677
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
CID 70954434

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 59075700) is ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is CCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2cc(F)cc(F)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is UZWHLKIDNBTEIK-NUIBLQIESA-N. The full InChI is InChI=1S/C23H34F2O5/c1-2-30-23(29)8-6-4-3-5-7-18-19(22(28)14-21(18)27)9-10-20(26)15-11-16(24)13-17(25)12-15/h11-13,18-22,26-28H,2-10,14H2,1H3/t18-,19-,20?,21+,22-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 428.52 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 59075700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).