1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol

C21H26O12 — CID 59010764

IUPAC1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)c1c(O)cc2c(c1O)CC(O)C(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C21H26O12/c22-6-13(27)17(29)19(31)20(32)18(30)15-11(25)5-14-8(16(15)28)4-12(26)21(33-14)7-1-2-9(23)10(24)3-7/h1-3,5,12-13,17-32H,4,6H2
InChIKeyZTHBKKDFHSBPJP-UHFFFAOYSA-N
MW470.43 g/mol
LogP-1.98
Rot. Bonds7

About 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol

1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol (PubChem CID 59010764) has the molecular formula C21H26O12 and a molecular weight of 470.43 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol
PubChem CID59010764
Molecular FormulaC21H26O12
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)c1c(O)cc2c(c1O)CC(O)C(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C21H26O12/c22-6-13(27)17(29)19(31)20(32)18(30)15-11(25)5-14-8(16(15)28)4-12(26)21(33-14)7-1-2-9(23)10(24)3-7/h1-3,5,12-13,17-32H,4,6H2
InChIKeyZTHBKKDFHSBPJP-UHFFFAOYSA-N
XLogP-1.98
TPSA231.76 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.43
LogP ≤ 5-1.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol
CID 59010766
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 24871934
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 100978396
2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol
CID 46173996
2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175607583
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 163411114
(10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CID 163103230
6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 163119419

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol (CID 59010764) is 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)C(O)c1c(O)cc2c(c1O)CC(O)C(c1ccc(O)c(O)c1)O2.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol?
The InChIKey is ZTHBKKDFHSBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O12/c22-6-13(27)17(29)19(31)20(32)18(30)15-11(25)5-14-8(16(15)28)4-12(26)21(33-14)7-1-2-9(23)10(24)3-7/h1-3,5,12-13,17-32H,4,6H2.
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol?
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol has a molecular weight of 470.43 g/mol, XLogP of -1.98, 7 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 59010764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).