(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol

C17H18O5 — CID 143454055

IUPAC(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
SMILESCCC1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C17H18O5/c1-2-9-5-12-14(20)7-11(18)8-16(12)22-17(9)10-3-4-13(19)15(21)6-10/h3-4,6-9,17-21H,2,5H2,1H3/t9?,17-/m1/s1
InChIKeyUZRMSIFKGJMQSA-PWYDHBKHSA-N
MW302.33 g/mol
LogP3.21
Rot. Bonds2

About (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol

(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol (PubChem CID 143454055) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID143454055
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
SMILESCCC1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C17H18O5/c1-2-9-5-12-14(20)7-11(18)8-16(12)22-17(9)10-3-4-13(19)15(21)6-10/h3-4,6-9,17-21H,2,5H2,1H3/t9?,17-/m1/s1
InChIKeyUZRMSIFKGJMQSA-PWYDHBKHSA-N
XLogP3.21
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate
CID 150197668
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
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
2-(3,4-dihydroxyphenyl)-3-phenylmethoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 22229404
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 10763760
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol?
The IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol (CID 143454055) is (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol.
What is the SMILES notation for (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol?
The canonical SMILES for (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol is CCC1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol?
The InChIKey is UZRMSIFKGJMQSA-PWYDHBKHSA-N. The full InChI is InChI=1S/C17H18O5/c1-2-9-5-12-14(20)7-11(18)8-16(12)22-17(9)10-3-4-13(19)15(21)6-10/h3-4,6-9,17-21H,2,5H2,1H3/t9?,17-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol?
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol has a molecular weight of 302.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol is sourced from PubChem (CID 143454055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).