(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane

C25H39ClO2 — CID 67742702

IUPAC(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
SMILESCCCCCCCC[C@H]1CO[C@H](C2CCC(c3ccc(Cl)cc3)CC2)O[C@@H]1C
InChIInChI=1S/C25H39ClO2/c1-3-4-5-6-7-8-9-23-18-27-25(28-19(23)2)22-12-10-20(11-13-22)21-14-16-24(26)17-15-21/h14-17,19-20,22-23,25H,3-13,18H2,1-2H3/t19-,20?,22?,23+,25+/m1/s1
InChIKeyFSULNZXDGSRBTP-VYHWBNPESA-N
MW407.04 g/mol
LogP7.74
Rot. Bonds9

About (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane

(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane (PubChem CID 67742702) has the molecular formula C25H39ClO2 and a molecular weight of 407.04 g/mol. Its IUPAC name is (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
PubChem CID67742702
Molecular FormulaC25H39ClO2
Molecular Weight407.04 g/mol
Exact Mass406.26
IUPAC Name(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
SMILESCCCCCCCC[C@H]1CO[C@H](C2CCC(c3ccc(Cl)cc3)CC2)O[C@@H]1C
InChIInChI=1S/C25H39ClO2/c1-3-4-5-6-7-8-9-23-18-27-25(28-19(23)2)22-12-10-20(11-13-22)21-14-16-24(26)17-15-21/h14-17,19-20,22-23,25H,3-13,18H2,1-2H3/t19-,20?,22?,23+,25+/m1/s1
InChIKeyFSULNZXDGSRBTP-VYHWBNPESA-N
XLogP7.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.04
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 22406195
4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane
CID 22000880
5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
CID 21248010
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane
CID 139734073
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
CID 21470316
CID 21470316
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane
CID 139734077
1-chloro-4-(4-chlorophenyl)-1-heptylsilinane
CID 139789205

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
The IUPAC name of (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane (CID 67742702) is (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane.
What is the SMILES notation for (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
The canonical SMILES for (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane is CCCCCCCC[C@H]1CO[C@H](C2CCC(c3ccc(Cl)cc3)CC2)O[C@@H]1C.
What is the InChIKey of (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
The InChIKey is FSULNZXDGSRBTP-VYHWBNPESA-N. The full InChI is InChI=1S/C25H39ClO2/c1-3-4-5-6-7-8-9-23-18-27-25(28-19(23)2)22-12-10-20(11-13-22)21-14-16-24(26)17-15-21/h14-17,19-20,22-23,25H,3-13,18H2,1-2H3/t19-,20?,22?,23+,25+/m1/s1.
What are the key properties of (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane has a molecular weight of 407.04 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane is sourced from PubChem (CID 67742702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).