3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C20H18O3 — CID 102499489

IUPAC3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(OC)c2c1C1CC(C#Cc3ccccc3)C2O1
InChIInChI=1S/C20H18O3/c1-21-15-10-11-16(22-2)19-18(15)17-12-14(20(19)23-17)9-8-13-6-4-3-5-7-13/h3-7,10-11,14,17,20H,12H2,1-2H3
InChIKeyRYLSUOLJYOPXJT-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.89
Rot. Bonds2

About 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102499489) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102499489
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(OC)c2c1C1CC(C#Cc3ccccc3)C2O1
InChIInChI=1S/C20H18O3/c1-21-15-10-11-16(22-2)19-18(15)17-12-14(20(19)23-17)9-8-13-6-4-3-5-7-13/h3-7,10-11,14,17,20H,12H2,1-2H3
InChIKeyRYLSUOLJYOPXJT-UHFFFAOYSA-N
XLogP3.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 90262371
(9R)-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
CID 70696724
(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102450117
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 76684435
(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 101075562
(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
(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene
CID 102007304
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
CID 130933297
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102499489) is 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1ccc(OC)c2c1C1CC(C#Cc3ccccc3)C2O1.
What is the InChIKey of 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is RYLSUOLJYOPXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-21-15-10-11-16(22-2)19-18(15)17-12-14(20(19)23-17)9-8-13-6-4-3-5-7-13/h3-7,10-11,14,17,20H,12H2,1-2H3.
What are the key properties of 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 306.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102499489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).