(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol

C12H18O — CID 50937774

IUPAC(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC#C[C@@]1(O)C[C@@H]2C[C@H]1[C@@H](C)C2(C)C
InChIInChI=1S/C12H18O/c1-5-12(13)7-9-6-10(12)8(2)11(9,3)4/h1,8-10,13H,6-7H2,2-4H3/t8-,9+,10+,12-/m1/s1
InChIKeyPUNBHLKNELRXNV-FYLLDIAZSA-N
MW178.28 g/mol
LogP2.05
Rot. Bonds

About (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 50937774) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID50937774
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC#C[C@@]1(O)C[C@@H]2C[C@H]1[C@@H](C)C2(C)C
InChIInChI=1S/C12H18O/c1-5-12(13)7-9-6-10(12)8(2)11(9,3)4/h1,8-10,13H,6-7H2,2-4H3/t8-,9+,10+,12-/m1/s1
InChIKeyPUNBHLKNELRXNV-FYLLDIAZSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 6552056
(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol
CID 98134312
(1R,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol
CID 6574189
(1'R,3'R,4'R)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 51669756
4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol
CID 591750
CID 174249926
CID 174249926
(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol
CID 23262639
2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol
CID 123784638
4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
CID 21233726
(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 706489
4-ethynyl-2-methyloxan-4-ol
CID 45079336
cis-(1R,3R)-1-ethynyl-2,2,3-trimethylcyclopentan-1-ol
CID 134856059

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol (CID 50937774) is (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol is C#C[C@@]1(O)C[C@@H]2C[C@H]1[C@@H](C)C2(C)C.
What is the InChIKey of (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is PUNBHLKNELRXNV-FYLLDIAZSA-N. The full InChI is InChI=1S/C12H18O/c1-5-12(13)7-9-6-10(12)8(2)11(9,3)4/h1,8-10,13H,6-7H2,2-4H3/t8-,9+,10+,12-/m1/s1.
What are the key properties of (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 178.28 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 50937774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).