6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one

C18H16O8 — CID 87265745

IUPAC6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one
SMILESCOC1=C2OC(=O)OC2C(Oc2ccc3oc(=O)ccc3c2)OC1(C)C
InChIInChI=1S/C18H16O8/c1-18(2)15(21-3)13-14(25-17(20)24-13)16(26-18)22-10-5-6-11-9(8-10)4-7-12(19)23-11/h4-8,14,16H,1-3H3
InChIKeyOOXGWVLBHFIVNT-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.70
Rot. Bonds3

About 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one

6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one (PubChem CID 87265745) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one.

Molecular Properties

Compound Name6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one
PubChem CID87265745
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one
SMILESCOC1=C2OC(=O)OC2C(Oc2ccc3oc(=O)ccc3c2)OC1(C)C
InChIInChI=1S/C18H16O8/c1-18(2)15(21-3)13-14(25-17(20)24-13)16(26-18)22-10-5-6-11-9(8-10)4-7-12(19)23-11/h4-8,14,16H,1-3H3
InChIKeyOOXGWVLBHFIVNT-UHFFFAOYSA-N
XLogP2.70
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one?
The IUPAC name of 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one (CID 87265745) is 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one.
What is the SMILES notation for 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one?
The canonical SMILES for 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one is COC1=C2OC(=O)OC2C(Oc2ccc3oc(=O)ccc3c2)OC1(C)C.
What is the InChIKey of 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one?
The InChIKey is OOXGWVLBHFIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8/c1-18(2)15(21-3)13-14(25-17(20)24-13)16(26-18)22-10-5-6-11-9(8-10)4-7-12(19)23-11/h4-8,14,16H,1-3H3.
What are the key properties of 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one?
6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one has a molecular weight of 360.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-methoxy-6,6-dimethyl-2-oxo-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy]chromen-2-one is sourced from PubChem (CID 87265745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).