5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C25H26O2 — CID 101200453

IUPAC5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=C(C2(c3ccccc3)C3C4CCC(C4)C32)C(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C25H26O2/c1-27-24-19-14-8-7-13(11-14)18(19)23(26)22(24)25(17-5-3-2-4-6-17)20-15-9-10-16(12-15)21(20)25/h2-8,13-16,18-21H,9-12H2,1H3
InChIKeyOTYXJTAWTFDCCG-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.52
Rot. Bonds3

About 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 101200453) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID101200453
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=C(C2(c3ccccc3)C3C4CCC(C4)C32)C(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C25H26O2/c1-27-24-19-14-8-7-13(11-14)18(19)23(26)22(24)25(17-5-3-2-4-6-17)20-15-9-10-16(12-15)21(20)25/h2-8,13-16,18-21H,9-12H2,1H3
InChIKeyOTYXJTAWTFDCCG-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one with MolForge

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Related Compounds

(1R,2R,4R,5R)-3-dimethoxyphosphoryl-3-phenyltricyclo[3.2.1.02,4]octane
CID 98524405
4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 141194924
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 132543669
(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
CID 177416314
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66898843
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 101200453) is 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COC1=C(C2(c3ccccc3)C3C4CCC(C4)C32)C(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is OTYXJTAWTFDCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c1-27-24-19-14-8-7-13(11-14)18(19)23(26)22(24)25(17-5-3-2-4-6-17)20-15-9-10-16(12-15)21(20)25/h2-8,13-16,18-21H,9-12H2,1H3.
What are the key properties of 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 358.48 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 101200453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).