5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one

C21H22O9 — CID 42608126

IUPAC5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(C2CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc2c1OCO2
InChIInChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3
InChIKeyPKKWZACWYPOGSA-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.16
Rot. Bonds6

About 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one

5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one (PubChem CID 42608126) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
PubChem CID42608126
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(C2CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc2c1OCO2
InChIInChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3
InChIKeyPKKWZACWYPOGSA-UHFFFAOYSA-N
XLogP3.16
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one (CID 42608126) is 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one is COc1cc(C2CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc2c1OCO2.
What is the InChIKey of 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
The InChIKey is PKKWZACWYPOGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3.
What are the key properties of 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one has a molecular weight of 418.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 42608126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).