5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one

C24H24O6 — CID 122685022

IUPAC5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
SMILESCOc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OC2OCCCC2C4)cc1OC
InChIInChI=1S/C24H24O6/c1-13-21(14-6-8-19(26-2)20(12-14)27-3)22(25)16-7-9-18-17(23(16)29-13)11-15-5-4-10-28-24(15)30-18/h6-9,12,15,24H,4-5,10-11H2,1-3H3
InChIKeyASJXDILYEWJSRL-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.47
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one

5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one (PubChem CID 122685022) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
PubChem CID122685022
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
SMILESCOc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OC2OCCCC2C4)cc1OC
InChIInChI=1S/C24H24O6/c1-13-21(14-6-8-19(26-2)20(12-14)27-3)22(25)16-7-9-18-17(23(16)29-13)11-15-5-4-10-28-24(15)30-18/h6-9,12,15,24H,4-5,10-11H2,1-3H3
InChIKeyASJXDILYEWJSRL-UHFFFAOYSA-N
XLogP4.47
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one (CID 122685022) is 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one is COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OC2OCCCC2C4)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
The InChIKey is ASJXDILYEWJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-13-21(14-6-8-19(26-2)20(12-14)27-3)22(25)16-7-9-18-17(23(16)29-13)11-15-5-4-10-28-24(15)30-18/h6-9,12,15,24H,4-5,10-11H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one has a molecular weight of 408.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one is sourced from PubChem (CID 122685022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).