(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol

C25H26O9 — CID 45277412

IUPAC(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol
SMILESCOc1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C25H26O9/c1-30-21-6-13(7-22(31-2)25(21)32-3)12-33-23-11-16-18(28)9-15(26)10-20(16)34-24(23)14-4-5-17(27)19(29)8-14/h4-10,23-24,26-29H,11-12H2,1-3H3/t23-,24+/m0/s1
InChIKeyATDKJUKVGVOGDN-BJKOFHAPSA-N
MW470.47 g/mol
LogP3.80
Rot. Bonds7

About (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol

(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol (PubChem CID 45277412) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol.

Molecular Properties

Compound Name(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID45277412
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol
SMILESCOc1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C25H26O9/c1-30-21-6-13(7-22(31-2)25(21)32-3)12-33-23-11-16-18(28)9-15(26)10-20(16)34-24(23)14-4-5-17(27)19(29)8-14/h4-10,23-24,26-29H,11-12H2,1-3H3/t23-,24+/m0/s1
InChIKeyATDKJUKVGVOGDN-BJKOFHAPSA-N
XLogP3.80
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-(3,4-dihydroxyphenyl)-3-phenylmethoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 22229404
2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 54571165
ethane;(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 91371558
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
CID 78131084
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 10763760
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2R,3R)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 158527508
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol?
The IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol (CID 45277412) is (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol.
What is the SMILES notation for (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol?
The canonical SMILES for (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol is COc1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC.
What is the InChIKey of (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol?
The InChIKey is ATDKJUKVGVOGDN-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H26O9/c1-30-21-6-13(7-22(31-2)25(21)32-3)12-33-23-11-16-18(28)9-15(26)10-20(16)34-24(23)14-4-5-17(27)19(29)8-14/h4-10,23-24,26-29H,11-12H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol?
(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol has a molecular weight of 470.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol is sourced from PubChem (CID 45277412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).