2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid

C21H35FO5 — CID 57198673

IUPAC2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(F)(OC)C(=O)O
InChIInChI=1S/C21H35FO5/c1-4-8-15(2)9-7-10-16-13-14-18(23)17(16)11-5-6-12-19(24)21(22,27-3)20(25)26/h7,10,15-17,19,24H,4-6,8-9,11-14H2,1-3H3,(H,25,26)/t15?,16-,17+,19?,21?/m0/s1
InChIKeySICVFCHWQBYUNA-ZGZAXYIHSA-N
MW386.50 g/mol
LogP4.28
Rot. Bonds13

About 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid

2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 57198673) has the molecular formula C21H35FO5 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID57198673
Molecular FormulaC21H35FO5
Molecular Weight386.50 g/mol
Exact Mass386.25
IUPAC Name2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(F)(OC)C(=O)O
InChIInChI=1S/C21H35FO5/c1-4-8-15(2)9-7-10-16-13-14-18(23)17(16)11-5-6-12-19(24)21(22,27-3)20(25)26/h7,10,15-17,19,24H,4-6,8-9,11-14H2,1-3H3,(H,25,26)/t15?,16-,17+,19?,21?/m0/s1
InChIKeySICVFCHWQBYUNA-ZGZAXYIHSA-N
XLogP4.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 70590140
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
CID 56975673
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
CID 57263277
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid (CID 57198673) is 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid is CCCC(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(O)C(F)(OC)C(=O)O.
What is the InChIKey of 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is SICVFCHWQBYUNA-ZGZAXYIHSA-N. The full InChI is InChI=1S/C21H35FO5/c1-4-8-15(2)9-7-10-16-13-14-18(23)17(16)11-5-6-12-19(24)21(22,27-3)20(25)26/h7,10,15-17,19,24H,4-6,8-9,11-14H2,1-3H3,(H,25,26)/t15?,16-,17+,19?,21?/m0/s1.
What are the key properties of 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 386.50 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 57198673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).