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

C15H16O — CID 102212474

IUPAC(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
SMILESOC1(C#Cc2ccccc2)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H16O/c16-15(11-13-6-7-14(15)10-13)9-8-12-4-2-1-3-5-12/h1-5,13-14,16H,6-7,10-11H2/t13-,14+,15?/m1/s1
InChIKeyBTOFJIFLKXIONB-GNXJLENFSA-N
MW212.29 g/mol
LogP2.59
Rot. Bonds

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

(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 102212474) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID102212474
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
SMILESOC1(C#Cc2ccccc2)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H16O/c16-15(11-13-6-7-14(15)10-13)9-8-12-4-2-1-3-5-12/h1-5,13-14,16H,6-7,10-11H2/t13-,14+,15?/m1/s1
InChIKeyBTOFJIFLKXIONB-GNXJLENFSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
1-phenyl-2,2-bis(2-phenylethynyl)adamantane
CID 90848375
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 101451441
(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 93484070
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 141161058
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride
CID 110174061
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
CID 125134470
acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)
CID 159789998

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol (CID 102212474) is (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol is OC1(C#Cc2ccccc2)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is BTOFJIFLKXIONB-GNXJLENFSA-N. The full InChI is InChI=1S/C15H16O/c16-15(11-13-6-7-14(15)10-13)9-8-12-4-2-1-3-5-12/h1-5,13-14,16H,6-7,10-11H2/t13-,14+,15?/m1/s1.
What are the key properties of (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 212.29 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 102212474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).