[2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate

C20H18O8 — CID 46177291

IUPAC[2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate
SMILESCOc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
InChIKeyITNAXNYNGBVZOJ-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.80
Rot. Bonds4

About [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate

[2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate (PubChem CID 46177291) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate
PubChem CID46177291
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name[2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate
SMILESCOc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
InChIKeyITNAXNYNGBVZOJ-UHFFFAOYSA-N
XLogP2.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate (CID 46177291) is [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate is COc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate?
The InChIKey is ITNAXNYNGBVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3.
What are the key properties of [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate?
[2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate has a molecular weight of 386.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)phenyl] acetate is sourced from PubChem (CID 46177291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).