(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene

C14H16O — CID 100999801

IUPAC(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@H]2C[C@H]1C[C@H]2COc1ccccc1
InChIInChI=1S/C14H16O/c1-2-4-14(5-3-1)15-10-13-9-11-6-7-12(13)8-11/h1-7,11-13H,8-10H2/t11-,12-,13-/m0/s1
InChIKeyOWETXGRKCLKMMD-AVGNSLFASA-N
MW200.28 g/mol
LogP3.28
Rot. Bonds3

About (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene

(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 100999801) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID100999801
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@H]2C[C@H]1C[C@H]2COc1ccccc1
InChIInChI=1S/C14H16O/c1-2-4-14(5-3-1)15-10-13-9-11-6-7-12(13)8-11/h1-7,11-13H,8-10H2/t11-,12-,13-/m0/s1
InChIKeyOWETXGRKCLKMMD-AVGNSLFASA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 86080234
bis(2-bicyclo[2.2.1]hept-5-enylmethoxy)-diphenylsilane
CID 22983009
CID 168904100
CID 168904100
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
2-bicyclo[2.2.1]hept-5-enylmethoxy-ethyl-methyl-phenylsilane
CID 140775718
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
CID 22237216
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
CID 68584443
5-(2-phenoxyethyl)bicyclo[2.2.1]hept-2-ene;5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene;5-(4-phenylbutyl)bicyclo[2.2.1]hept-2-ene;5-(2-phenylethoxy)bicyclo[2.2.1]hept-2-ene;5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene;5-(phenylmethoxymethyl)bicyclo[2.2.1]hept-2-ene;5-(3-phenylpropyl)bicyclo[2.2.1]hept-2-ene
CID 159451891
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]aniline
CID 93281000
cyclopropylmethoxybenzene
CID 12712156
2-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)phenyl]-5-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 88984277

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 100999801) is (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene is C1=C[C@H]2C[C@H]1C[C@H]2COc1ccccc1.
What is the InChIKey of (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is OWETXGRKCLKMMD-AVGNSLFASA-N. The full InChI is InChI=1S/C14H16O/c1-2-4-14(5-3-1)15-10-13-9-11-6-7-12(13)8-11/h1-7,11-13H,8-10H2/t11-,12-,13-/m0/s1.
What are the key properties of (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene?
(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 200.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 100999801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).