[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C24H26O12 — CID 163175910

IUPAC[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCOc1cc(C2=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)ccc1O
InChIInChI=1S/C24H26O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,16,19-22,24,26-31H,9H2,1-2H3
InChIKeyXFQNXFQQQXIZGD-UHFFFAOYSA-N
MW506.46 g/mol
LogP0.68
Rot. Bonds6

About [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 163175910) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID163175910
Molecular FormulaC24H26O12
Molecular Weight506.46 g/mol
Exact Mass506.14
IUPAC Name[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCOc1cc(C2=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)ccc1O
InChIInChI=1S/C24H26O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,16,19-22,24,26-31H,9H2,1-2H3
InChIKeyXFQNXFQQQXIZGD-UHFFFAOYSA-N
XLogP0.68
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163166742
[6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163166740
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol
CID 163161456
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163143165
[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163137011
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163129287
(2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163137704
[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163142706
(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 163157387
2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163151638
[5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163150245
[6-[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 163175163

Frequently Asked Questions

What is the IUPAC name of [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 163175910) is [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COc1cc(C2=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)ccc1O.
What is the InChIKey of [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is XFQNXFQQQXIZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,16,19-22,24,26-31H,9H2,1-2H3.
What are the key properties of [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 506.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163175910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).