2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26O11 — CID 20979947

IUPAC2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O)c(OC2OC(CO)C(O)C(O)C2O)c2c1CCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C22H26O11/c1-30-15-7-13(26)21(33-22-19(29)18(28)17(27)16(8-23)32-22)20-10(15)3-5-14(31-20)9-2-4-11(24)12(25)6-9/h2,4,6-7,14,16-19,22-29H,3,5,8H2,1H3
InChIKeyDFPRYHXNRRTLEC-UHFFFAOYSA-N
MW466.44 g/mol
LogP0.06
Rot. Bonds5

About 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 20979947) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID20979947
Molecular FormulaC22H26O11
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O)c(OC2OC(CO)C(O)C(O)C2O)c2c1CCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C22H26O11/c1-30-15-7-13(26)21(33-22-19(29)18(28)17(27)16(8-23)32-22)20-10(15)3-5-14(31-20)9-2-4-11(24)12(25)6-9/h2,4,6-7,14,16-19,22-29H,3,5,8H2,1H3
InChIKeyDFPRYHXNRRTLEC-UHFFFAOYSA-N
XLogP0.06
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.44
LogP ≤ 50.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162967332
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940
(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71405042
(3S)-3-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 10671147
3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 85260359
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154828001
8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one
CID 131831436
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2R,3R)-8-[(1S)-1-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-8-yl]ethyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 101333136

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 20979947) is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(O)c(OC2OC(CO)C(O)C(O)C2O)c2c1CCC(c1ccc(O)c(O)c1)O2.
What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DFPRYHXNRRTLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O11/c1-30-15-7-13(26)21(33-22-19(29)18(28)17(27)16(8-23)32-22)20-10(15)3-5-14(31-20)9-2-4-11(24)12(25)6-9/h2,4,6-7,14,16-19,22-29H,3,5,8H2,1H3.
What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 466.44 g/mol, XLogP of 0.06, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 20979947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).