7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one

C22H22O10 — CID 71458176

IUPAC7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one
SMILESCOc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OCC(O)CO
InChIInChI=1S/C22H22O10/c1-26-16-5-13-15(6-17(16)29-8-11(24)7-23)30-9-14(19(13)25)12-4-18(27-2)21-22(20(12)28-3)32-10-31-21/h4-6,9,11,23-24H,7-8,10H2,1-3H3
InChIKeyZQNXEIGRJBTAMD-UHFFFAOYSA-N
MW446.41 g/mol
LogP1.95
Rot. Bonds8

About 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one

7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one (PubChem CID 71458176) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one.

Molecular Properties

Compound Name7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one
PubChem CID71458176
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one
SMILESCOc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OCC(O)CO
InChIInChI=1S/C22H22O10/c1-26-16-5-13-15(6-17(16)29-8-11(24)7-23)30-9-14(19(13)25)12-4-18(27-2)21-22(20(12)28-3)32-10-31-21/h4-6,9,11,23-24H,7-8,10H2,1-3H3
InChIKeyZQNXEIGRJBTAMD-UHFFFAOYSA-N
XLogP1.95
TPSA126.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one?
The IUPAC name of 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one (CID 71458176) is 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one.
What is the SMILES notation for 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one?
The canonical SMILES for 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one is COc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OCC(O)CO.
What is the InChIKey of 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one?
The InChIKey is ZQNXEIGRJBTAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O10/c1-26-16-5-13-15(6-17(16)29-8-11(24)7-23)30-9-14(19(13)25)12-4-18(27-2)21-22(20(12)28-3)32-10-31-21/h4-6,9,11,23-24H,7-8,10H2,1-3H3.
What are the key properties of 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one?
7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one has a molecular weight of 446.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropoxy)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxychromen-4-one is sourced from PubChem (CID 71458176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).