[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate

C12H14O2 — CID 98554858

IUPAC[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C12H14O2/c1-7(13)14-6-10-5-11-8-2-3-9(4-8)12(10)11/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9-,11-,12+/m0/s1
InChIKeyRXHIDYLJTFGYCD-FSZOTQKASA-N
MW190.24 g/mol
LogP1.93
Rot. Bonds2

About [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate

[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate (PubChem CID 98554858) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate
PubChem CID98554858
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C12H14O2/c1-7(13)14-6-10-5-11-8-2-3-9(4-8)12(10)11/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9-,11-,12+/m0/s1
InChIKeyRXHIDYLJTFGYCD-FSZOTQKASA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.93
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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
[(2S)-1-[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl]pyrrolidin-2-yl]methyl acetate
CID 101145658
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate
CID 121263905
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
(3,3-dimethyl-2-oxobutyl) 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98295341

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate?
The IUPAC name of [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate (CID 98554858) is [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate.
What is the SMILES notation for [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate?
The canonical SMILES for [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate is CC(=O)OCC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate?
The InChIKey is RXHIDYLJTFGYCD-FSZOTQKASA-N. The full InChI is InChI=1S/C12H14O2/c1-7(13)14-6-10-5-11-8-2-3-9(4-8)12(10)11/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate?
[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate has a molecular weight of 190.24 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate is sourced from PubChem (CID 98554858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).