(2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

C12H22O — CID 59750007

IUPAC(2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC[C@]1(O)C(C)CC2CC1C2(C)C
InChIInChI=1S/C12H22O/c1-5-12(13)8(2)6-9-7-10(12)11(9,3)4/h8-10,13H,5-7H2,1-4H3/t8?,9?,10?,12-/m0/s1
InChIKeyJAUCIEDYOPYVBV-YUFPBJEBSA-N
MW182.31 g/mol
LogP2.83
Rot. Bonds1

About (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

(2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 59750007) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID59750007
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC[C@]1(O)C(C)CC2CC1C2(C)C
InChIInChI=1S/C12H22O/c1-5-12(13)8(2)6-9-7-10(12)11(9,3)4/h8-10,13H,5-7H2,1-4H3/t8?,9?,10?,12-/m0/s1
InChIKeyJAUCIEDYOPYVBV-YUFPBJEBSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol
CID 87752815
(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol
CID 10851658
1-ethyl-2,6-dimethylcyclohexan-1-ol
CID 86221800
1'-ethyl-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-cyclobutane]-1'-ol
CID 142311973
CID 101109810
CID 101109810
(2R)-2,3-diethyl-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143011520
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(1R,2S,3R,5S)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 126970080
(1R,2R,3S,5R)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 10986679
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (CID 59750007) is (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is CC[C@]1(O)C(C)CC2CC1C2(C)C.
What is the InChIKey of (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is JAUCIEDYOPYVBV-YUFPBJEBSA-N. The full InChI is InChI=1S/C12H22O/c1-5-12(13)8(2)6-9-7-10(12)11(9,3)4/h8-10,13H,5-7H2,1-4H3/t8?,9?,10?,12-/m0/s1.
What are the key properties of (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
(2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 182.31 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 59750007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).