16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione

C26H18O9 — CID 25157273

IUPAC16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione
SMILESCOc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4O)c-2c13
InChIInChI=1S/C26H18O9/c1-9-4-11(27)7-15(30)17(9)23(31)22-19-13-6-12(28)8-16(34-3)18(13)24(32)20-14(29)5-10(2)25(21(19)20)35-26(22)33/h4-8,27-30H,1-3H3
InChIKeyJZRWJIYIEFXUOK-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.68
Rot. Bonds3

About 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione

16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione (PubChem CID 25157273) has the molecular formula C26H18O9 and a molecular weight of 474.42 g/mol. Its IUPAC name is 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione
PubChem CID25157273
Molecular FormulaC26H18O9
Molecular Weight474.42 g/mol
Exact Mass474.10
IUPAC Name16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione
SMILESCOc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4O)c-2c13
InChIInChI=1S/C26H18O9/c1-9-4-11(27)7-15(30)17(9)23(31)22-19-13-6-12(28)8-16(34-3)18(13)24(32)20-14(29)5-10(2)25(21(19)20)35-26(22)33/h4-8,27-30H,1-3H3
InChIKeyJZRWJIYIEFXUOK-UHFFFAOYSA-N
XLogP3.68
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione (CID 25157273) is 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione is COc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4O)c-2c13.
What is the InChIKey of 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is JZRWJIYIEFXUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O9/c1-9-4-11(27)7-15(30)17(9)23(31)22-19-13-6-12(28)8-16(34-3)18(13)24(32)20-14(29)5-10(2)25(21(19)20)35-26(22)33/h4-8,27-30H,1-3H3.
What are the key properties of 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione?
16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 474.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,4-dihydroxy-6-methylbenzoyl)-4,10-dihydroxy-6-methoxy-12-methyl-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 25157273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).