6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one

C23H22O12 — CID 74978511

IUPAC6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESCOc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC2OCC(O)C(O)C2O)OCO4)cc1O
InChIInChI=1S/C23H22O12/c1-29-12-4-3-9(5-10(12)24)19-22(35-23-18(28)16(26)11(25)7-31-23)17(27)15-13(34-19)6-14-20(21(15)30-2)33-8-32-14/h3-6,11,16,18,23-26,28H,7-8H2,1-2H3
InChIKeyXHSLMHXCQNTDSB-UHFFFAOYSA-N
MW490.42 g/mol
LogP0.73
Rot. Bonds5

About 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one

6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one (PubChem CID 74978511) has the molecular formula C23H22O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one.

Molecular Properties

Compound Name6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID74978511
Molecular FormulaC23H22O12
Molecular Weight490.42 g/mol
Exact Mass490.11
IUPAC Name6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESCOc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC2OCC(O)C(O)C2O)OCO4)cc1O
InChIInChI=1S/C23H22O12/c1-29-12-4-3-9(5-10(12)24)19-22(35-23-18(28)16(26)11(25)7-31-23)17(27)15-13(34-19)6-14-20(21(15)30-2)33-8-32-14/h3-6,11,16,18,23-26,28H,7-8H2,1-2H3
InChIKeyXHSLMHXCQNTDSB-UHFFFAOYSA-N
XLogP0.73
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one?
The IUPAC name of 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one (CID 74978511) is 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one.
What is the SMILES notation for 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one?
The canonical SMILES for 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one is COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC2OCC(O)C(O)C2O)OCO4)cc1O.
What is the InChIKey of 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one?
The InChIKey is XHSLMHXCQNTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O12/c1-29-12-4-3-9(5-10(12)24)19-22(35-23-18(28)16(26)11(25)7-31-23)17(27)15-13(34-19)6-14-20(21(15)30-2)33-8-32-14/h3-6,11,16,18,23-26,28H,7-8H2,1-2H3.
What are the key properties of 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one?
6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one has a molecular weight of 490.42 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one is sourced from PubChem (CID 74978511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).