4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione

C24H22O6 — CID 42648654

IUPAC4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
SMILESCOc1ccc(C2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1OC
InChIInChI=1S/C24H22O6/c1-12-9-20-22(14-5-4-6-15(14)24(26)30-20)23-21(12)16(25)11-18(29-23)13-7-8-17(27-2)19(10-13)28-3/h7-10,18H,4-6,11H2,1-3H3
InChIKeyNRWWYUYODVUPKA-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.31
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione

4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione (PubChem CID 42648654) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
PubChem CID42648654
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
SMILESCOc1ccc(C2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1OC
InChIInChI=1S/C24H22O6/c1-12-9-20-22(14-5-4-6-15(14)24(26)30-20)23-21(12)16(25)11-18(29-23)13-7-8-17(27-2)19(10-13)28-3/h7-10,18H,4-6,11H2,1-3H3
InChIKeyNRWWYUYODVUPKA-UHFFFAOYSA-N
XLogP4.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione (CID 42648654) is 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione is COc1ccc(C2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
The InChIKey is NRWWYUYODVUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-12-9-20-22(14-5-4-6-15(14)24(26)30-20)23-21(12)16(25)11-18(29-23)13-7-8-17(27-2)19(10-13)28-3/h7-10,18H,4-6,11H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione?
4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione has a molecular weight of 406.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione is sourced from PubChem (CID 42648654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).