(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione

C13H14O3 — CID 10943931

IUPAC(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
SMILESCO[C@]12C=C[C@H](CC1)C1C(=O)C=CC(=O)C12
InChIInChI=1S/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-4,6,8,11-12H,5,7H2,1H3/t8-,11?,12?,13-/m1/s1
InChIKeyJTEWEOMDCJDQCW-PBUSZZORSA-N
MW218.25 g/mol
LogP1.29
Rot. Bonds1

About (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione

(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione (PubChem CID 10943931) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
PubChem CID10943931
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
SMILESCO[C@]12C=C[C@H](CC1)C1C(=O)C=CC(=O)C12
InChIInChI=1S/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-4,6,8,11-12H,5,7H2,1H3/t8-,11?,12?,13-/m1/s1
InChIKeyJTEWEOMDCJDQCW-PBUSZZORSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Ethanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-1-methoxy-
CID 341704
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
1,4-Ethanonaphthalene-5,8-dione, 1-(acetyloxy)-1,4,4a,8a-tetrahydro-2,9,9-trimethyl-
CID 91715936
1-Trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 101181987
1-Methoxypentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),6-diene-3,10-dione
CID 5314146
1-Methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
CID 5314174
(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
CID 10513739
1,4-Ethanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-1,7-dimethoxy-
CID 12239932
1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 55250430
1-[(1S,2S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 92256643
(1S,2S,7R,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 92271641
(1R,2S,7R,8R)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 92271642

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione (CID 10943931) is (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione is CO[C@]12C=C[C@H](CC1)C1C(=O)C=CC(=O)C12.
What is the InChIKey of (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The InChIKey is JTEWEOMDCJDQCW-PBUSZZORSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-4,6,8,11-12H,5,7H2,1H3/t8-,11?,12?,13-/m1/s1.
What are the key properties of (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
(1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione has a molecular weight of 218.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1-methoxytricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione is sourced from PubChem (CID 10943931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).