3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol

C21H22O10 — CID 163161456

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol
SMILESCOc1cc(C2=C(OC3OC(CO)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)ccc1O
InChIInChI=1S/C21H22O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,14,17-19,21-27H,8H2,1H3
InChIKeyRDYNTSQITMFGKZ-UHFFFAOYSA-N
MW434.40 g/mol
LogP0.75
Rot. Bonds5

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol (PubChem CID 163161456) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol
PubChem CID163161456
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol
SMILESCOc1cc(C2=C(OC3OC(CO)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)ccc1O
InChIInChI=1S/C21H22O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,14,17-19,21-27H,8H2,1H3
InChIKeyRDYNTSQITMFGKZ-UHFFFAOYSA-N
XLogP0.75
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163175910
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
(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
2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163151638
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol
CID 163161455
[(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
(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,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-[[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163149366
2-(hydroxymethyl)-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]oxane-3,4,5-triol
CID 147132317
(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol
CID 163151476

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol (CID 163161456) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol is COc1cc(C2=C(OC3OC(CO)C(O)C3O)C=C3C(O)=CC(O)=CC3O2)ccc1O.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol?
The InChIKey is RDYNTSQITMFGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,14,17-19,21-27H,8H2,1H3.
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol has a molecular weight of 434.40 g/mol, XLogP of 0.75, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol is sourced from PubChem (CID 163161456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).