(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one

C12H16O — CID 155929363

IUPAC(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC1(C)C[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C12H16O/c1-12(2)6-9-7-3-4-8(5-7)10(9)11(12)13/h3-4,7-10H,5-6H2,1-2H3/t7?,8?,9-,10+/m1/s1
InChIKeyNBXYQBFGBXOKLY-BMNUFHGDSA-N
MW176.26 g/mol
LogP2.42
Rot. Bonds

About (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one

(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 155929363) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID155929363
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC1(C)C[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C12H16O/c1-12(2)6-9-7-3-4-8(5-7)10(9)11(12)13/h3-4,7-10H,5-6H2,1-2H3/t7?,8?,9-,10+/m1/s1
InChIKeyNBXYQBFGBXOKLY-BMNUFHGDSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
tricyclo[5.2.1.02,6]dec-8-en-4-one
CID 548712
(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
CID 16744401
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1S,2R,6R,7S)-4-amino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389288
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile
CID 102057748

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 155929363) is (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one is CC1(C)C[C@@H]2C3C=CC(C3)[C@@H]2C1=O.
What is the InChIKey of (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is NBXYQBFGBXOKLY-BMNUFHGDSA-N. The full InChI is InChI=1S/C12H16O/c1-12(2)6-9-7-3-4-8(5-7)10(9)11(12)13/h3-4,7-10H,5-6H2,1-2H3/t7?,8?,9-,10+/m1/s1.
What are the key properties of (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 176.26 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 155929363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).