(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H25Cl — CID 20809545

IUPAC(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3ccc(Cl)cc3)CC[C@@H]2C1
InChIInChI=1S/C18H25Cl/c1-2-13-3-4-17-12-16(6-5-15(17)11-13)14-7-9-18(19)10-8-14/h7-10,13,15-17H,2-6,11-12H2,1H3/t13?,15-,16-,17-/m1/s1
InChIKeyQJKKENLZPSYUOJ-SDAGNLPFSA-N
MW276.85 g/mol
LogP6.05
Rot. Bonds2

About (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809545) has the molecular formula C18H25Cl and a molecular weight of 276.85 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809545
Molecular FormulaC18H25Cl
Molecular Weight276.85 g/mol
Exact Mass276.16
IUPAC Name(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3ccc(Cl)cc3)CC[C@@H]2C1
InChIInChI=1S/C18H25Cl/c1-2-13-3-4-17-12-16(6-5-15(17)11-13)14-7-9-18(19)10-8-14/h7-10,13,15-17H,2-6,11-12H2,1H3/t13?,15-,16-,17-/m1/s1
InChIKeyQJKKENLZPSYUOJ-SDAGNLPFSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.85
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenol
CID 22384398
(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809309
2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383841
2-(4-chlorophenyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384197
(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809788
2-ethyl-6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384116
2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044810
(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809252
2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865136
2-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384397
7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene
CID 22384779
(4aR,6R,8aR)-2-ethyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809523

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809545) is (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CC[C@@H]2C[C@H](c3ccc(Cl)cc3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is QJKKENLZPSYUOJ-SDAGNLPFSA-N. The full InChI is InChI=1S/C18H25Cl/c1-2-13-3-4-17-12-16(6-5-15(17)11-13)14-7-9-18(19)10-8-14/h7-10,13,15-17H,2-6,11-12H2,1H3/t13?,15-,16-,17-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 276.85 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).