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

C12H22O — CID 21116274

IUPAC(1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCO[C@@H]1C[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+/m0/s1
InChIKeyFTRQTUIGTQZQBL-HOSYDEDBSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds2

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

(1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 21116274) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID21116274
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCO[C@@H]1C[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+/m0/s1
InChIKeyFTRQTUIGTQZQBL-HOSYDEDBSA-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

Borneol
CID 64685
Isoborneol
CID 6321405
D-Borneol
CID 6552009
Fenchol
CID 15406
Borneol, (-)-
CID 1201518
Bornyl acetate, (-)-
CID 93009
Isobornyl propionate
CID 23617864
Borneol propionate
CID 89306
Isobornyl acetate
CID 637531
1,3,3-Trimethyl-2-norbornanyl acetate
CID 107217
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 21116274) is (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane is CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is FTRQTUIGTQZQBL-HOSYDEDBSA-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+/m0/s1.
What are the key properties of (1S,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1S,2R,4S)-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,2R,4S)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 21116274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).