cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one

C25H36O2 — CID 7350087

IUPACcis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one
SMILESO=C1[C@@H](C[C@@H]2CCC[C@H](C3=CCCCC3)C2=O)CCC[C@@H]1C1=CCCCC1
InChIInChI=1S/C25H36O2/c26-24-20(13-7-15-22(24)18-9-3-1-4-10-18)17-21-14-8-16-23(25(21)27)19-11-5-2-6-12-19/h9,11,20-23H,1-8,10,12-17H2/t20-,21+,22-,23-/m1/s1
InChIKeyPDNWKQHNXHCVTK-KAOXLYBCSA-N
MW368.56 g/mol
LogP6.35
Rot. Bonds4

About cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one

cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one (PubChem CID 7350087) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one
PubChem CID7350087
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Namecis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one
SMILESO=C1[C@@H](C[C@@H]2CCC[C@H](C3=CCCCC3)C2=O)CCC[C@@H]1C1=CCCCC1
InChIInChI=1S/C25H36O2/c26-24-20(13-7-15-22(24)18-9-3-1-4-10-18)17-21-14-8-16-23(25(21)27)19-11-5-2-6-12-19/h9,11,20-23H,1-8,10,12-17H2/t20-,21+,22-,23-/m1/s1
InChIKeyPDNWKQHNXHCVTK-KAOXLYBCSA-N
XLogP6.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one with MolForge

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Related Compounds

cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
CID 124867485
2-(cyclohexen-1-yl)-6-cyclohexylidenecyclohexan-1-one
CID 3016281
(1E)-1-[2-[(1E)-cyclododecen-1-yl]cyclopentyl]cyclododecene
CID 141390482
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
(2R)-2-[[(1R)-2-oxocyclohexyl]methyl]cyclohexan-1-one
CID 915648
3,9-di(cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 70500899
2-(cyclohexen-1-yl)-1,3-dioxane
CID 57103168
7-(cyclohexen-1-yl)bicyclo[4.2.0]oct-1-ene
CID 589378
trans-(1S,2R)-2-(cyclohexen-1-yl)cyclobutan-1-ol
CID 12692992
4-(cyclohexen-1-yl)cyclohexan-1-amine
CID 146223069
1-cyclopent-2-en-1-ylcyclohexene
CID 14358731

Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one (CID 7350087) is cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one is O=C1[C@@H](C[C@@H]2CCC[C@H](C3=CCCCC3)C2=O)CCC[C@@H]1C1=CCCCC1.
What is the InChIKey of cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one?
The InChIKey is PDNWKQHNXHCVTK-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H36O2/c26-24-20(13-7-15-22(24)18-9-3-1-4-10-18)17-21-14-8-16-23(25(21)27)19-11-5-2-6-12-19/h9,11,20-23H,1-8,10,12-17H2/t20-,21+,22-,23-/m1/s1.
What are the key properties of cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one?
cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one has a molecular weight of 368.56 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6S)-2-(cyclohexen-1-yl)-6-[[(1R,3R)-3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one is sourced from PubChem (CID 7350087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).