(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane

C29H40O2 — CID 70419032

IUPAC(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
SMILESCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3)cc2)CO1
InChIInChI=1S/C29H40O2/c1-3-5-7-28-20-31-29(21-30-28)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(6-4-2)9-11-23/h12-19,22-23,28-29H,3-11,20-21H2,1-2H3/t22?,23?,28-,29-/m1/s1
InChIKeyPISRZDWREDAXSX-ZOBUQDIBSA-N
MW420.64 g/mol
LogP8.07
Rot. Bonds8

About (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane

(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane (PubChem CID 70419032) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane.

Molecular Properties

Compound Name(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
PubChem CID70419032
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
SMILESCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3)cc2)CO1
InChIInChI=1S/C29H40O2/c1-3-5-7-28-20-31-29(21-30-28)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(6-4-2)9-11-23/h12-19,22-23,28-29H,3-11,20-21H2,1-2H3/t22?,23?,28-,29-/m1/s1
InChIKeyPISRZDWREDAXSX-ZOBUQDIBSA-N
XLogP8.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
CID 57286357
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
The IUPAC name of (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane (CID 70419032) is (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane.
What is the SMILES notation for (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
The canonical SMILES for (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane is CCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3)cc2)CO1.
What is the InChIKey of (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
The InChIKey is PISRZDWREDAXSX-ZOBUQDIBSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-5-7-28-20-31-29(21-30-28)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(6-4-2)9-11-23/h12-19,22-23,28-29H,3-11,20-21H2,1-2H3/t22?,23?,28-,29-/m1/s1.
What are the key properties of (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane has a molecular weight of 420.64 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane is sourced from PubChem (CID 70419032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).