(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one

C13H16O — CID 155931112

IUPAC(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one
SMILESC=C[C@@H]1C[C@H](C=C)[C@H]2C(=O)[C@@H]3C[C@@H]3[C@H]21
InChIInChI=1S/C13H16O/c1-3-7-5-8(4-2)12-11(7)9-6-10(9)13(12)14/h3-4,7-12H,1-2,5-6H2/t7-,8+,9+,10-,11-,12-/m1/s1
InChIKeyJWFRAJZGXXULIB-AFTWZWCASA-N
MW188.27 g/mol
LogP2.45
Rot. Bonds2

About (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one

(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 155931112) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one
PubChem CID155931112
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one
SMILESC=C[C@@H]1C[C@H](C=C)[C@H]2C(=O)[C@@H]3C[C@@H]3[C@H]21
InChIInChI=1S/C13H16O/c1-3-7-5-8(4-2)12-11(7)9-6-10(9)13(12)14/h3-4,7-12H,1-2,5-6H2/t7-,8+,9+,10-,11-,12-/m1/s1
InChIKeyJWFRAJZGXXULIB-AFTWZWCASA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one with MolForge

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Related Compounds

2-ethenyl-5-methylidenebicyclo[2.1.0]pentane
CID 123422240
2,4-bis(ethenyl)bicyclo[3.1.0]hexane
CID 157434965
hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
CID 130029183
4-prop-2-enyltetracyclo[6.3.0.02,6.05,9]undecane-3,11-dione
CID 85157533
(1R,5R,6S)-6-ethenylbicyclo[3.2.1]octan-8-one
CID 130765194
(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one
CID 131043047
(1S,2R,4S,5R,6S)-6-ethenyltricyclo[3.2.1.02,4]octane
CID 143370752
6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 5247811
(1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 99722561
(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 11073601
[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate
CID 58350463
4-(2-cyclohexylethenyl)-6-ethenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 72785401

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one (CID 155931112) is (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one is C=C[C@@H]1C[C@H](C=C)[C@H]2C(=O)[C@@H]3C[C@@H]3[C@H]21.
What is the InChIKey of (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is JWFRAJZGXXULIB-AFTWZWCASA-N. The full InChI is InChI=1S/C13H16O/c1-3-7-5-8(4-2)12-11(7)9-6-10(9)13(12)14/h3-4,7-12H,1-2,5-6H2/t7-,8+,9+,10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one?
(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 188.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 155931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).