benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

C28H40F2O5 — CID 22884822

IUPACbenzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCC[C@@H](C)C(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H40F2O5/c1-3-11-20(2)28(29,30)26(33)17-16-23-22(24(31)18-25(23)32)14-9-4-5-10-15-27(34)35-19-21-12-7-6-8-13-21/h6-8,12-13,20,22-23,25,32H,3-5,9-11,14-19H2,1-2H3/t20-,22-,23-,25-/m1/s1
InChIKeyVKRXNMRLNFZEGP-HBAHCVPVSA-N
MW494.62 g/mol
LogP6.06
Rot. Bonds16

About benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 22884822) has the molecular formula C28H40F2O5 and a molecular weight of 494.62 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID22884822
Molecular FormulaC28H40F2O5
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Namebenzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCC[C@@H](C)C(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H40F2O5/c1-3-11-20(2)28(29,30)26(33)17-16-23-22(24(31)18-25(23)32)14-9-4-5-10-15-27(34)35-19-21-12-7-6-8-13-21/h6-8,12-13,20,22-23,25,32H,3-5,9-11,14-19H2,1-2H3/t20-,22-,23-,25-/m1/s1
InChIKeyVKRXNMRLNFZEGP-HBAHCVPVSA-N
XLogP6.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-phenyl tetranor Prostaglandin E2
CID 5283067
(E)-7-{(1R,2R,3R,5R)-5-Fluoro-3-hydroxy-2-[(E)-(S)-3-hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-cyclopentyl}-hept-5-enoic acid
CID 44304403
(+/-)-trans-3-(3,5-Bis(trifluoromethyl)benzyloxy)-2-phenylcyclopentanecarboxylic acid
CID 44415423
6-[2-(8-Benzyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461273
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10319627
16-phenyl tetranor Prostaglandin E1
CID 35021687
6-(2-(8-((4-fluorobenzyl)oxy)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-1-naphthyl)ethyl)-4-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one
CID 133260
(2Z,4R,10Z,13R,16R)-16-hydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
CID 44267972
3-Hydroxy-7-[2-(2-methyl-butyryloxymethyl)-phenyl]-5-oxo-heptanoic acid
CID 44303177
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 44341229
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-5-phenyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 44341445

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 22884822) is benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is CCC[C@@H](C)C(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is VKRXNMRLNFZEGP-HBAHCVPVSA-N. The full InChI is InChI=1S/C28H40F2O5/c1-3-11-20(2)28(29,30)26(33)17-16-23-22(24(31)18-25(23)32)14-9-4-5-10-15-27(34)35-19-21-12-7-6-8-13-21/h6-8,12-13,20,22-23,25,32H,3-5,9-11,14-19H2,1-2H3/t20-,22-,23-,25-/m1/s1.
What are the key properties of benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2R,3R)-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 494.62 g/mol, XLogP of 6.06, 16 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-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22884822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).