(4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene

C15H28O — CID 176561000

IUPAC(4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene
SMILESCCO[C@@]1(C)CC[C@H]2C(CCCC2(C)C)C1
InChIInChI=1S/C15H28O/c1-5-16-15(4)10-8-13-12(11-15)7-6-9-14(13,2)3/h12-13H,5-11H2,1-4H3/t12?,13-,15-/m0/s1
InChIKeyXHKXANLRPDYIIC-MHEXWIEDSA-N
MW224.39 g/mol
LogP4.41
Rot. Bonds2

About (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene

(4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene (PubChem CID 176561000) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene.

Molecular Properties

Compound Name(4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene
PubChem CID176561000
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene
SMILESCCO[C@@]1(C)CC[C@H]2C(CCCC2(C)C)C1
InChIInChI=1S/C15H28O/c1-5-16-15(4)10-8-13-12(11-15)7-6-9-14(13,2)3/h12-13H,5-11H2,1-4H3/t12?,13-,15-/m0/s1
InChIKeyXHKXANLRPDYIIC-MHEXWIEDSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene with MolForge

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Related Compounds

3-ethoxy-3-methylbicyclo[3.3.1]nonan-9-ol
CID 146557628
6-ethyl-4,4,6,7-tetramethyl-1,2,3,4a,5,7,8,8a-octahydronaphthalene
CID 174846059
1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one
CID 174549331
2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde
CID 87129390
2-(ethoxymethyl)-1,1-dimethylcyclopentane
CID 91066483
1,1,3-triethoxycyclohexane
CID 23298942
(3S)-3-[(1R)-2,2-dimethylcyclopentyl]pyrrolidine
CID 124512269
(2,2-dimethylcyclopropyl)cyclopentane
CID 90922823
tricyclo[3.3.1.01,4]nonane
CID 90787588
(1R,3R,7R,8S)-1,3-dimethyl-2-oxatricyclo[5.3.1.03,8]undecane
CID 162875339
1-ethyl-2,3,8,8-tetramethyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
CID 174946291
(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 167101615

Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene?
The IUPAC name of (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene (CID 176561000) is (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene.
What is the SMILES notation for (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene?
The canonical SMILES for (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene is CCO[C@@]1(C)CC[C@H]2C(CCCC2(C)C)C1.
What is the InChIKey of (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene?
The InChIKey is XHKXANLRPDYIIC-MHEXWIEDSA-N. The full InChI is InChI=1S/C15H28O/c1-5-16-15(4)10-8-13-12(11-15)7-6-9-14(13,2)3/h12-13H,5-11H2,1-4H3/t12?,13-,15-/m0/s1.
What are the key properties of (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene?
(4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene has a molecular weight of 224.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-ethoxy-4,4,7-trimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalene is sourced from PubChem (CID 176561000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).