5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane

C25H30O2 — CID 75576644

IUPAC5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane
SMILESC=CC1CC2CC1C(COCc1ccccc1)C2COCc1ccccc1
InChIInChI=1S/C25H30O2/c1-2-21-13-22-14-23(21)25(18-27-16-20-11-7-4-8-12-20)24(22)17-26-15-19-9-5-3-6-10-19/h2-12,21-25H,1,13-18H2
InChIKeyRUCFFTKZLQESLG-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.49
Rot. Bonds9

About 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane

5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane (PubChem CID 75576644) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane
PubChem CID75576644
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane
SMILESC=CC1CC2CC1C(COCc1ccccc1)C2COCc1ccccc1
InChIInChI=1S/C25H30O2/c1-2-21-13-22-14-23(21)25(18-27-16-20-11-7-4-8-12-20)24(22)17-26-15-19-9-5-3-6-10-19/h2-12,21-25H,1,13-18H2
InChIKeyRUCFFTKZLQESLG-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22828466
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine
CID 11038966
(1R,2R,4S,5R,6R)-2-ethenyl-6-(methoxymethoxy)-4-phenylmethoxybicyclo[3.2.1]octane
CID 11012104
(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol
CID 102008593

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane (CID 75576644) is 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane is C=CC1CC2CC1C(COCc1ccccc1)C2COCc1ccccc1.
What is the InChIKey of 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane?
The InChIKey is RUCFFTKZLQESLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-2-21-13-22-14-23(21)25(18-27-16-20-11-7-4-8-12-20)24(22)17-26-15-19-9-5-3-6-10-19/h2-12,21-25H,1,13-18H2.
What are the key properties of 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane?
5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane has a molecular weight of 362.51 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 75576644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).