2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one

C17H12O6 — CID 18372889

IUPAC2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
SMILESCOc1cccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C17H12O6/c1-20-12-4-2-3-10-14(18)15(19)16(23-17(10)12)9-5-6-11-13(7-9)22-8-21-11/h2-7,19H,8H2,1H3
InChIKeyPOYYFPLAAMXNAM-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.90
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one

2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one (PubChem CID 18372889) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
PubChem CID18372889
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
SMILESCOc1cccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C17H12O6/c1-20-12-4-2-3-10-14(18)15(19)16(23-17(10)12)9-5-6-11-13(7-9)22-8-21-11/h2-7,19H,8H2,1H3
InChIKeyPOYYFPLAAMXNAM-UHFFFAOYSA-N
XLogP2.90
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one (CID 18372889) is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one is COc1cccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one?
The InChIKey is POYYFPLAAMXNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-20-12-4-2-3-10-14(18)15(19)16(23-17(10)12)9-5-6-11-13(7-9)22-8-21-11/h2-7,19H,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one?
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one has a molecular weight of 312.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 18372889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).