2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22O10 — CID 163151638

IUPAC2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OC2=C(c3ccc(O)cc3)OC3C=C(O)C=C(O)C3=C2)C(O)C(O)C1O
InChIInChI=1S/C21H22O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,14,16-19,21-28H,8H2
InChIKeyNOCBGBQYCLQXDQ-UHFFFAOYSA-N
MW434.40 g/mol
LogP0.10
Rot. Bonds4

About 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163151638) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163151638
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OC2=C(c3ccc(O)cc3)OC3C=C(O)C=C(O)C3=C2)C(O)C(O)C1O
InChIInChI=1S/C21H22O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,14,16-19,21-28H,8H2
InChIKeyNOCBGBQYCLQXDQ-UHFFFAOYSA-N
XLogP0.10
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 50.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

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
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol
CID 163161456
(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-(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
[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,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 163157387
[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
[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-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163136951
2-[3-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]butanedioic acid
CID 163135842
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163151638) is 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2=C(c3ccc(O)cc3)OC3C=C(O)C=C(O)C3=C2)C(O)C(O)C1O.
What is the InChIKey of 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NOCBGBQYCLQXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,14,16-19,21-28H,8H2.
What are the key properties of 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.40 g/mol, XLogP of 0.10, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-8aH-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163151638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).