(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene

C17H22O — CID 155930560

IUPAC(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC=CCCC1=C[C@@H](OCC=C)[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C17H22O/c1-3-5-6-12-11-15(18-9-4-2)17-14-8-7-13(10-14)16(12)17/h3-4,7-8,11,13-17H,1-2,5-6,9-10H2/t13?,14?,15-,16-,17-/m1/s1
InChIKeyAPYQTJJJTKGIJR-SWHNLWLKSA-N
MW242.36 g/mol
LogP3.90
Rot. Bonds6

About (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene

(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 155930560) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID155930560
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC=CCCC1=C[C@@H](OCC=C)[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C17H22O/c1-3-5-6-12-11-15(18-9-4-2)17-14-8-7-13(10-14)16(12)17/h3-4,7-8,11,13-17H,1-2,5-6,9-10H2/t13?,14?,15-,16-,17-/m1/s1
InChIKeyAPYQTJJJTKGIJR-SWHNLWLKSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Italicene ether
CID 14105916
3a,4,5,6,7,7a-hexahydromethoxy-4,7-methano-1H-indene
CID 13425224
6,11-oxido-Acor-4-ene
CID 91747164
(-) Italicene ether
CID 91747468
[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
CID 13218118
2H-Pyran, tetrahydro-2,4-dimethyl-6-(3-methylbicyclo(2.2.1)hept-5-en-2-yl)-, didehydro deriv.
CID 23454481
5-Oxatetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 12920503
2-(1-Ethoxyethyl)-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 88106607
4,7-Methano-1H-inden-1-ol, 3a,4,7,7a-tetrahydro-, acetate
CID 272080
(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-3-methylidene-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran
CID 14889937
Oxatricyclo[6,2,1,0 4,9]undec-2-ene
CID 129738300
(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-3,8-diene
CID 134895810

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene (CID 155930560) is (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene is C=CCCC1=C[C@@H](OCC=C)[C@H]2C3C=CC(C3)[C@@H]12.
What is the InChIKey of (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is APYQTJJJTKGIJR-SWHNLWLKSA-N. The full InChI is InChI=1S/C17H22O/c1-3-5-6-12-11-15(18-9-4-2)17-14-8-7-13(10-14)16(12)17/h3-4,7-8,11,13-17H,1-2,5-6,9-10H2/t13?,14?,15-,16-,17-/m1/s1.
What are the key properties of (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene?
(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 242.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 155930560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).