methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C22H29FO7 — CID 54199813

IUPACmethyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1OCC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H29FO7/c1-28-21(27)7-5-3-2-4-6-18-19(25)12-20(26)22(18)30-14-16(24)13-29-17-10-8-15(23)9-11-17/h2,4,8-11,16,18,20,22,24,26H,3,5-7,12-14H2,1H3/t16?,18-,20+,22+/m0/s1
InChIKeyPOKTWBSERYCTTJ-HXJOSRERSA-N
MW424.47 g/mol
LogP2.19
Rot. Bonds12

About methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 54199813) has the molecular formula C22H29FO7 and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID54199813
Molecular FormulaC22H29FO7
Molecular Weight424.47 g/mol
Exact Mass424.19
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1OCC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H29FO7/c1-28-21(27)7-5-3-2-4-6-18-19(25)12-20(26)22(18)30-14-16(24)13-29-17-10-8-15(23)9-11-17/h2,4,8-11,16,18,20,22,24,26H,3,5-7,12-14H2,1H3/t16?,18-,20+,22+/m0/s1
InChIKeyPOKTWBSERYCTTJ-HXJOSRERSA-N
XLogP2.19
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
CID 70377877
(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70389967
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate
CID 22970249
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70606675
deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate
CID 160636394
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 54199813) is methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1OCC(O)COc1ccc(F)cc1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is POKTWBSERYCTTJ-HXJOSRERSA-N. The full InChI is InChI=1S/C22H29FO7/c1-28-21(27)7-5-3-2-4-6-18-19(25)12-20(26)22(18)30-14-16(24)13-29-17-10-8-15(23)9-11-17/h2,4,8-11,16,18,20,22,24,26H,3,5-7,12-14H2,1H3/t16?,18-,20+,22+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 424.47 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 54199813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).