(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

C12H22O — CID 174997448

IUPAC(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCOC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10?,12-/m1/s1
InChIKeyFTRQTUIGTQZQBL-UPCOPKIUSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds2

About (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 174997448) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID174997448
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCOC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10?,12-/m1/s1
InChIKeyFTRQTUIGTQZQBL-UPCOPKIUSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2,2-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 57494932
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 12859587
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744
dimethyl-[2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25276894
2-ethoxy-N-ethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]cyclobutan-1-amine
CID 104676613
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
(2R)-1-(diethylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760102
N'-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]ethane-1,2-diamine
CID 19915932
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
CID 6581701

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 174997448) is (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane is CCOC1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is FTRQTUIGTQZQBL-UPCOPKIUSA-N. The full InChI is InChI=1S/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10?,12-/m1/s1.
What are the key properties of (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 182.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 174997448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).