(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol

C19H22O8 — CID 102483102

IUPAC(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESCCOCCO[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C19H22O8/c1-2-25-5-6-26-19-16-14(23)8-11(20)9-15(16)27-18(17(19)24)10-3-4-12(21)13(22)7-10/h3-4,7-9,17-24H,2,5-6H2,1H3/t17-,18+,19-/m0/s1
InChIKeyJKQXSUFCNYRCAN-OTWHNJEPSA-N
MW378.38 g/mol
LogP2.10
Rot. Bonds6

About (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 102483102) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID102483102
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESCCOCCO[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C19H22O8/c1-2-25-5-6-26-19-16-14(23)8-11(20)9-15(16)27-18(17(19)24)10-3-4-12(21)13(22)7-10/h3-4,7-9,17-24H,2,5-6H2,1H3/t17-,18+,19-/m0/s1
InChIKeyJKQXSUFCNYRCAN-OTWHNJEPSA-N
XLogP2.10
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10599886
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
CID 102304657
methyl 2-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetate
CID 163183159
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 11399041
(3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146637237
(3S)-2-(3,4-dihydroxyphenyl)-8-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 101022210
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 11250133
2-(3,4-dihydroxyphenyl)-8-[2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]propan-2-yl]-4-methyl-3,4-dihydro-2H-chromene-3,5,7-triol
CID 142873822
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 129095434
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol;methane
CID 160609830
2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 22889021

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 102483102) is (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol is CCOCCO[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is JKQXSUFCNYRCAN-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H22O8/c1-2-25-5-6-26-19-16-14(23)8-11(20)9-15(16)27-18(17(19)24)10-3-4-12(21)13(22)7-10/h3-4,7-9,17-24H,2,5-6H2,1H3/t17-,18+,19-/m0/s1.
What are the key properties of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 378.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 102483102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).