2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one

C21H18O8 — CID 23630382

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one
SMILESO=c1c(OCC2OCCO2)c(-c2ccc3c(c2)OCCO3)oc2cc(O)ccc12
InChIInChI=1S/C21H18O8/c22-13-2-3-14-16(10-13)29-20(12-1-4-15-17(9-12)25-6-5-24-15)21(19(14)23)28-11-18-26-7-8-27-18/h1-4,9-10,18,22H,5-8,11H2
InChIKeyDXYJRCRFRRKMIQ-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.69
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one (PubChem CID 23630382) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one
PubChem CID23630382
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one
SMILESO=c1c(OCC2OCCO2)c(-c2ccc3c(c2)OCCO3)oc2cc(O)ccc12
InChIInChI=1S/C21H18O8/c22-13-2-3-14-16(10-13)29-20(12-1-4-15-17(9-12)25-6-5-24-15)21(19(14)23)28-11-18-26-7-8-27-18/h1-4,9-10,18,22H,5-8,11H2
InChIKeyDXYJRCRFRRKMIQ-UHFFFAOYSA-N
XLogP2.69
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one (CID 23630382) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one is O=c1c(OCC2OCCO2)c(-c2ccc3c(c2)OCCO3)oc2cc(O)ccc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one?
The InChIKey is DXYJRCRFRRKMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c22-13-2-3-14-16(10-13)29-20(12-1-4-15-17(9-12)25-6-5-24-15)21(19(14)23)28-11-18-26-7-8-27-18/h1-4,9-10,18,22H,5-8,11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one has a molecular weight of 398.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one is sourced from PubChem (CID 23630382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).