(1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one

C12H12O — CID 130754405

IUPAC(1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one
SMILESO=C1C=C[C@@H]2C=C[C@H]1[C@H]1CC=C[C@@H]21
InChIInChI=1S/C12H12O/c13-12-7-5-8-4-6-11(12)10-3-1-2-9(8)10/h1-2,4-11H,3H2/t8-,9-,10-,11-/m0/s1
InChIKeyDUDMOUQLMMHXAU-NAKRPEOUSA-N
MW172.23 g/mol
LogP2.12
Rot. Bonds

About (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one

(1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one (PubChem CID 130754405) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one.

Molecular Properties

Compound Name(1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one
PubChem CID130754405
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one
SMILESO=C1C=C[C@@H]2C=C[C@H]1[C@H]1CC=C[C@@H]21
InChIInChI=1S/C12H12O/c13-12-7-5-8-4-6-11(12)10-3-1-2-9(8)10/h1-2,4-11H,3H2/t8-,9-,10-,11-/m0/s1
InChIKeyDUDMOUQLMMHXAU-NAKRPEOUSA-N
XLogP2.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one with MolForge

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Related Compounds

(1S,7S)-tricyclo[5.2.1.02,6]deca-3,8-dien-10-one
CID 102033792
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CID 71445549
(1R,2S,6S,7S)-tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11389554
tricyclo[5.3.0.02,6]dec-8-en-3-one
CID 130038201
(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one
CID 101224719
9,9,10-trimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 75168772
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
(1S,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 15130687
(1S,2R,6S,7S)-tricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 98644929
tricyclo[6.2.2.02,7]dodeca-4,11-dien-9-one
CID 130037715
(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
CID 25138563
1,2,3,3a,4,6a,9a,9b-octahydrobenzo[de]quinolin-7-one
CID 70409407

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one?
The IUPAC name of (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one (CID 130754405) is (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one.
What is the SMILES notation for (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one?
The canonical SMILES for (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one is O=C1C=C[C@@H]2C=C[C@H]1[C@H]1CC=C[C@@H]21.
What is the InChIKey of (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one?
The InChIKey is DUDMOUQLMMHXAU-NAKRPEOUSA-N. The full InChI is InChI=1S/C12H12O/c13-12-7-5-8-4-6-11(12)10-3-1-2-9(8)10/h1-2,4-11H,3H2/t8-,9-,10-,11-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one?
(1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one has a molecular weight of 172.23 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-tricyclo[5.3.2.02,6]dodeca-3,9,11-trien-8-one is sourced from PubChem (CID 130754405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).