7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal

C26H42F2O4 — CID 88854011

IUPAC7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal
SMILESCC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC=O)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C26H42F2O4/c1-3-20(2)19-26(27,28)24(30)16-14-22-21(11-7-5-4-6-9-17-29)13-15-23(22)32-25-12-8-10-18-31-25/h14,16-17,20-23,25H,3-13,15,18-19H2,1-2H3/b16-14+/t20-,21-,22+,23+,25?/m0/s1
InChIKeyQJAFYLTYYDTBDA-ARBWFRADSA-N
MW456.61 g/mol
LogP6.66
Rot. Bonds15

About 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal

7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal (PubChem CID 88854011) has the molecular formula C26H42F2O4 and a molecular weight of 456.61 g/mol. Its IUPAC name is 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal.

Molecular Properties

Compound Name7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal
PubChem CID88854011
Molecular FormulaC26H42F2O4
Molecular Weight456.61 g/mol
Exact Mass456.31
IUPAC Name7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal
SMILESCC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC=O)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C26H42F2O4/c1-3-20(2)19-26(27,28)24(30)16-14-22-21(11-7-5-4-6-9-17-29)13-15-23(22)32-25-12-8-10-18-31-25/h14,16-17,20-23,25H,3-13,15,18-19H2,1-2H3/b16-14+/t20-,21-,22+,23+,25?/m0/s1
InChIKeyQJAFYLTYYDTBDA-ARBWFRADSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 141245888
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
CID 144503968
methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175316
2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
CID 56976996
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enal
CID 89187817
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
CID 153353528
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal?
The IUPAC name of 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal (CID 88854011) is 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal.
What is the SMILES notation for 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal?
The canonical SMILES for 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal is CC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC=O)CC[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal?
The InChIKey is QJAFYLTYYDTBDA-ARBWFRADSA-N. The full InChI is InChI=1S/C26H42F2O4/c1-3-20(2)19-26(27,28)24(30)16-14-22-21(11-7-5-4-6-9-17-29)13-15-23(22)32-25-12-8-10-18-31-25/h14,16-17,20-23,25H,3-13,15,18-19H2,1-2H3/b16-14+/t20-,21-,22+,23+,25?/m0/s1.
What are the key properties of 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal?
7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal has a molecular weight of 456.61 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanal is sourced from PubChem (CID 88854011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).