3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one

C22H20O8 — CID 46933536

IUPAC3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one
SMILESC=CCOc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC
InChIInChI=1S/C22H20O8/c1-5-6-27-17-9-15-13(8-16(17)24-2)19(23)14(10-28-15)12-7-18(25-3)21-22(20(12)26-4)30-11-29-21/h5,7-10H,1,6,11H2,2-4H3
InChIKeyKOCDXZFCSHPTDW-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.78
Rot. Bonds7

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one (PubChem CID 46933536) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one.

Molecular Properties

Compound Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one
PubChem CID46933536
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one
SMILESC=CCOc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC
InChIInChI=1S/C22H20O8/c1-5-6-27-17-9-15-13(8-16(17)24-2)19(23)14(10-28-15)12-7-18(25-3)21-22(20(12)26-4)30-11-29-21/h5,7-10H,1,6,11H2,2-4H3
InChIKeyKOCDXZFCSHPTDW-UHFFFAOYSA-N
XLogP3.78
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 6758
Tangeretin
CID 68077
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CID 5280459
Isopimpinellin
CID 68079
Hesperidin
CID 10621
Khellin
CID 3828
Diosmin
CID 5281613
Glycitein
CID 5317750
Nobiletin
CID 72344
Neohesperidin dihydrochalcone
CID 30231
Baicalin
CID 64982
Sphondin
CID 108104

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one?
The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one (CID 46933536) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one.
What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one?
The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one is C=CCOc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC.
What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one?
The InChIKey is KOCDXZFCSHPTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-5-6-27-17-9-15-13(8-16(17)24-2)19(23)14(10-28-15)12-7-18(25-3)21-22(20(12)26-4)30-11-29-21/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one?
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one has a molecular weight of 412.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-7-prop-2-enoxychromen-4-one is sourced from PubChem (CID 46933536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).