phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

C34H46F2O7 — CID 67577250

IUPACphenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)CCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C34H46F2O7/c1-24(2)19-20-34(35,36)31(39)18-17-27-26(28(37)22-30(27)43-33-16-10-11-21-41-33)14-8-3-4-9-15-32(40)42-23-29(38)25-12-6-5-7-13-25/h3,5-8,12-13,24,26-27,30,33H,4,9-11,14-23H2,1-2H3/b8-3-/t26-,27-,30-,33?/m1/s1
InChIKeyMIBAGQSQSQQRSI-CQKIGJDZSA-N
MW604.73 g/mol
LogP7.07
Rot. Bonds18

About phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 67577250) has the molecular formula C34H46F2O7 and a molecular weight of 604.73 g/mol. Its IUPAC name is phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namephenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
PubChem CID67577250
Molecular FormulaC34H46F2O7
Molecular Weight604.73 g/mol
Exact Mass604.32
IUPAC Namephenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)CCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C34H46F2O7/c1-24(2)19-20-34(35,36)31(39)18-17-27-26(28(37)22-30(27)43-33-16-10-11-21-41-33)14-8-3-4-9-15-32(40)42-23-29(38)25-12-6-5-7-13-25/h3,5-8,12-13,24,26-27,30,33H,4,9-11,14-23H2,1-2H3/b8-3-/t26-,27-,30-,33?/m1/s1
InChIKeyMIBAGQSQSQQRSI-CQKIGJDZSA-N
XLogP7.07
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
CID 124643393
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70600397
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
CID 139602821
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate
CID 162018708
(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963482
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232

Frequently Asked Questions

What is the IUPAC name of phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (CID 67577250) is phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is CC(C)CCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is MIBAGQSQSQQRSI-CQKIGJDZSA-N. The full InChI is InChI=1S/C34H46F2O7/c1-24(2)19-20-34(35,36)31(39)18-17-27-26(28(37)22-30(27)43-33-16-10-11-21-41-33)14-8-3-4-9-15-32(40)42-23-29(38)25-12-6-5-7-13-25/h3,5-8,12-13,24,26-27,30,33H,4,9-11,14-23H2,1-2H3/b8-3-/t26-,27-,30-,33?/m1/s1.
What are the key properties of phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 604.73 g/mol, XLogP of 7.07, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 67577250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).