(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol

C18H22O — CID 6552056

IUPAC(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@@]2(O)C#Cc2ccccc2)C1(C)C
InChIInChI=1S/C18H22O/c1-13-16-11-15(17(13,2)3)12-18(16,19)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,19H,11-12H2,1-3H3/t13-,15+,16+,18+/m1/s1
InChIKeyIALXVCOWTNLGMF-VKZRIFJHSA-N
MW254.37 g/mol
LogP3.47
Rot. Bonds

About (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol

(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 6552056) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID6552056
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@@]2(O)C#Cc2ccccc2)C1(C)C
InChIInChI=1S/C18H22O/c1-13-16-11-15(17(13,2)3)12-18(16,19)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,19H,11-12H2,1-3H3/t13-,15+,16+,18+/m1/s1
InChIKeyIALXVCOWTNLGMF-VKZRIFJHSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
(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
2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
CID 44658150
(2S,3R,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
CID 7108613
(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol
CID 6602043
(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
CID 7243028
(3S,5S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070095
(3S,5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070098
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 141161058

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol (CID 6552056) is (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol is C[C@@H]1[C@@H]2C[C@@H](C[C@@]2(O)C#Cc2ccccc2)C1(C)C.
What is the InChIKey of (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is IALXVCOWTNLGMF-VKZRIFJHSA-N. The full InChI is InChI=1S/C18H22O/c1-13-16-11-15(17(13,2)3)12-18(16,19)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,19H,11-12H2,1-3H3/t13-,15+,16+,18+/m1/s1.
What are the key properties of (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 254.37 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 6552056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).