3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

C13H14O3 — CID 134859431

IUPAC3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESCOc1ccc(OC)c2c1C1OC2C2CC12
InChIInChI=1S/C13H14O3/c1-14-8-3-4-9(15-2)11-10(8)12-6-5-7(6)13(11)16-12/h3-4,6-7,12-13H,5H2,1-2H3
InChIKeyXBLHVAXFFXACON-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.47
Rot. Bonds2

About 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (PubChem CID 134859431) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.

Molecular Properties

Compound Name3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
PubChem CID134859431
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESCOc1ccc(OC)c2c1C1OC2C2CC12
InChIInChI=1S/C13H14O3/c1-14-8-3-4-9(15-2)11-10(8)12-6-5-7(6)13(11)16-12/h3-4,6-7,12-13H,5H2,1-2H3
InChIKeyXBLHVAXFFXACON-UHFFFAOYSA-N
XLogP2.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9R)-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
CID 70696724
(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
(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
3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102499489
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 71578620
(1R,8R)-3,6-dimethoxytricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 98162391
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 101024158
(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102493503
(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
CID 15498942
(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 101075560
5,8-dimethoxy-1,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687985
N-[(2R,6S)-2,6-bis(2,6-dimethoxyphenyl)oxan-4-yl]acetamide
CID 102475457

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The IUPAC name of 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (CID 134859431) is 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.
What is the SMILES notation for 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The canonical SMILES for 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is COc1ccc(OC)c2c1C1OC2C2CC12.
What is the InChIKey of 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The InChIKey is XBLHVAXFFXACON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-14-8-3-4-9(15-2)11-10(8)12-6-5-7(6)13(11)16-12/h3-4,6-7,12-13H,5H2,1-2H3.
What are the key properties of 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene has a molecular weight of 218.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is sourced from PubChem (CID 134859431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).