benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C27H34F2O5 — CID 67578195

IUPACbenzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)CC(F)(F)C(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C27H34F2O5/c1-19(2)17-27(28,29)25(32)15-14-22-21(23(30)16-24(22)31)12-8-3-4-9-13-26(33)34-18-20-10-6-5-7-11-20/h3,5-8,10-11,14-15,19,21-22,24,31H,4,9,12-13,16-18H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyCIJRFGGTKPFTMH-CQOQZXRMSA-N
MW476.56 g/mol
LogP5.22
Rot. Bonds13

About benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 67578195) has the molecular formula C27H34F2O5 and a molecular weight of 476.56 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID67578195
Molecular FormulaC27H34F2O5
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Namebenzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)CC(F)(F)C(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C27H34F2O5/c1-19(2)17-27(28,29)25(32)15-14-22-21(23(30)16-24(22)31)12-8-3-4-9-13-26(33)34-18-20-10-6-5-7-11-20/h3,5-8,10-11,14-15,19,21-22,24,31H,4,9,12-13,16-18H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyCIJRFGGTKPFTMH-CQOQZXRMSA-N
XLogP5.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 118654923
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
benzyl (Z)-hept-5-enoate
CID 163975250
1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
CID 10180713
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397
7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 67578195) is benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is CC(C)CC(F)(F)C(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is CIJRFGGTKPFTMH-CQOQZXRMSA-N. The full InChI is InChI=1S/C27H34F2O5/c1-19(2)17-27(28,29)25(32)15-14-22-21(23(30)16-24(22)31)12-8-3-4-9-13-26(33)34-18-20-10-6-5-7-11-20/h3,5-8,10-11,14-15,19,21-22,24,31H,4,9,12-13,16-18H2,1-2H3/t21-,22-,24-/m1/s1.
What are the key properties of benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 476.56 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 67578195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).