(1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C26H22O3 — CID 24788047

IUPAC(1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@@H]1O[C@H]2[C@@H](c2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C26H22O3/c1-27-22-15-20-21(16-23(22)28-2)26-24(18-11-7-4-8-12-18)19(25(20)29-26)14-13-17-9-5-3-6-10-17/h3-12,15-16,19,24-26H,1-2H3/t19-,24+,25-,26-/m1/s1
InChIKeyBXCHRYKOFZELMN-NRVHTZAHSA-N
MW382.46 g/mol
LogP5.28
Rot. Bonds3

About (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 24788047) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID24788047
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Name(1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@@H]1O[C@H]2[C@@H](c2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C26H22O3/c1-27-22-15-20-21(16-23(22)28-2)26-24(18-11-7-4-8-12-18)19(25(20)29-26)14-13-17-9-5-3-6-10-17/h3-12,15-16,19,24-26H,1-2H3/t19-,24+,25-,26-/m1/s1
InChIKeyBXCHRYKOFZELMN-NRVHTZAHSA-N
XLogP5.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Related Compounds

3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102499489
(1R,3S)-6,7-dimethoxy-3-methyl-1-phenyl-3,4-dihydro-1H-isochromene
CID 129405533
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
2-(2-methoxyphenyl)ethynyl-phenyliodanium
CID 71725486
(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane
CID 131844967
(2R,3S,4S,5R)-2,3,4,5-tetraphenyloxolane
CID 102288914
1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
CID 11132771
(1S,2S)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-ol
CID 132579460
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 24788047) is (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1cc2c(cc1OC)[C@@H]1O[C@H]2[C@@H](c2ccccc2)[C@H]1C#Cc1ccccc1.
What is the InChIKey of (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is BXCHRYKOFZELMN-NRVHTZAHSA-N. The full InChI is InChI=1S/C26H22O3/c1-27-22-15-20-21(16-23(22)28-2)26-24(18-11-7-4-8-12-18)19(25(20)29-26)14-13-17-9-5-3-6-10-17/h3-12,15-16,19,24-26H,1-2H3/t19-,24+,25-,26-/m1/s1.
What are the key properties of (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 382.46 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,10S)-4,5-dimethoxy-9-phenyl-10-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 24788047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).