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

C17H14O7 — CID 46881084

IUPAC5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(cc1C1COc3cc(O)cc(O)c3C1=O)OCO2
InChIInChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3
InChIKeyMNXNLFUKHPLPES-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.19
Rot. Bonds2

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

5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one (PubChem CID 46881084) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
PubChem CID46881084
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(cc1C1COc3cc(O)cc(O)c3C1=O)OCO2
InChIInChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3
InChIKeyMNXNLFUKHPLPES-UHFFFAOYSA-N
XLogP2.19
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one (CID 46881084) is 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one is COc1cc2c(cc1C1COc3cc(O)cc(O)c3C1=O)OCO2.
What is the InChIKey of 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
The InChIKey is MNXNLFUKHPLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3.
What are the key properties of 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one?
5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one has a molecular weight of 330.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 46881084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).