(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione

C12H10O2 — CID 98163918

IUPAC(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
SMILESO=C1C(=O)[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C12H10O2/c13-11-9-5-6-10(12(11)14)8-4-2-1-3-7(8)9/h1-4,9-10H,5-6H2/t9-,10-/m0/s1
InChIKeyDSDLMLZIMHBXQJ-UWVGGRQHSA-N
MW186.21 g/mol
LogP1.80
Rot. Bonds

About (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione

(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione (PubChem CID 98163918) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione.

Molecular Properties

Compound Name(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
PubChem CID98163918
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
SMILESO=C1C(=O)[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C12H10O2/c13-11-9-5-6-10(12(11)14)8-4-2-1-3-7(8)9/h1-4,9-10H,5-6H2/t9-,10-/m0/s1
InChIKeyDSDLMLZIMHBXQJ-UWVGGRQHSA-N
XLogP1.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 124539739
2,5-bis(2-hydroxyphenyl)cyclopentan-1-one
CID 18760303
(1R,8R,10S,13R)-tetracyclo[6.6.1.110,13.02,7]hexadeca-2,4,6-triene-9,14-dione
CID 98557806
(1S,9S)-tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one
CID 98115763
tricyclo[7.3.1.02,7]trideca-2,4,6,9-tetraen-13-one
CID 91353615
tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
(2S)-2-(2-chlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 129404838
(2S)-2-(2-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 125478212
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 604181

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione?
The IUPAC name of (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione (CID 98163918) is (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione.
What is the SMILES notation for (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione?
The canonical SMILES for (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione is O=C1C(=O)[C@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione?
The InChIKey is DSDLMLZIMHBXQJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H10O2/c13-11-9-5-6-10(12(11)14)8-4-2-1-3-7(8)9/h1-4,9-10H,5-6H2/t9-,10-/m0/s1.
What are the key properties of (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione?
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione has a molecular weight of 186.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione is sourced from PubChem (CID 98163918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).