(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane

C12H14O — CID 100962533

IUPAC(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane
SMILESc1ccc([C@@H]2C[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C12H14O/c1-2-4-9(5-3-1)11-8-10-6-7-12(11)13-10/h1-5,10-12H,6-8H2/t10-,11+,12+/m1/s1
InChIKeyITNAQIAWSXQSPN-WOPDTQHZSA-N
MW174.24 g/mol
LogP2.72
Rot. Bonds1

About (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane

(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 100962533) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane
PubChem CID100962533
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane
SMILESc1ccc([C@@H]2C[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C12H14O/c1-2-4-9(5-3-1)11-8-10-6-7-12(11)13-10/h1-5,10-12H,6-8H2/t10-,11+,12+/m1/s1
InChIKeyITNAQIAWSXQSPN-WOPDTQHZSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine
CID 166863614
4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine
CID 66293117
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-phenylpiperazine-2,5-dione
CID 80725487
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
(2S)-2,5-dimethyl-3-phenyloxolane
CID 59883452
7-oxabicyclo[2.2.1]heptan-2-yl-(4-phenylphenyl)methanol
CID 65455513
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
(1R,2S,4S,5R)-2,4-diphenyl-8-oxabicyclo[3.2.1]octan-3-one
CID 98624727
2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
2-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-phenylpiperazine
CID 80725470
1-[(1R,2S,3R)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930271
N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611628

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane (CID 100962533) is (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane is c1ccc([C@@H]2C[C@H]3CC[C@@H]2O3)cc1.
What is the InChIKey of (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is ITNAQIAWSXQSPN-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H14O/c1-2-4-9(5-3-1)11-8-10-6-7-12(11)13-10/h1-5,10-12H,6-8H2/t10-,11+,12+/m1/s1.
What are the key properties of (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane?
(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 174.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 100962533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).