(3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol

C15H11Br3O6 — CID 139898380

IUPAC(3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)OC(Br)(c1ccc(O)c(O)c1)[C@](O)(Br)C2Br
InChIInChI=1S/C15H11Br3O6/c16-13-12-10(22)4-7(19)5-11(12)24-15(18,14(13,17)23)6-1-2-8(20)9(21)3-6/h1-5,13,19-23H/t13?,14-,15?/m0/s1
InChIKeyHYKPELRAKDYKLZ-SLTAFYQDSA-N
MW526.96 g/mol
LogP3.67
Rot. Bonds1

About (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol

(3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol (PubChem CID 139898380) has the molecular formula C15H11Br3O6 and a molecular weight of 526.96 g/mol. Its IUPAC name is (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol
PubChem CID139898380
Molecular FormulaC15H11Br3O6
Molecular Weight526.96 g/mol
Exact Mass523.81
IUPAC Name(3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)OC(Br)(c1ccc(O)c(O)c1)[C@](O)(Br)C2Br
InChIInChI=1S/C15H11Br3O6/c16-13-12-10(22)4-7(19)5-11(12)24-15(18,14(13,17)23)6-1-2-8(20)9(21)3-6/h1-5,13,19-23H/t13?,14-,15?/m0/s1
InChIKeyHYKPELRAKDYKLZ-SLTAFYQDSA-N
XLogP3.67
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,4,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-one
CID 91270469
(2R,3R)-2-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3H-chromen-2-yl]-3,5,7-trihydroxy-3H-chromen-4-one
CID 175835485
(1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol
CID 101483204
(1R,7S,8S,13S)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
CID 165366573
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
CID 124526418
(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
CID 97298406
(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-2-[[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
CID 97298405
(1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
CID 163062346
(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol
CID 101483195
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
CID 91468798
(1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol
CID 102453656
(5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 10626681

Frequently Asked Questions

What is the IUPAC name of (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol?
The IUPAC name of (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol (CID 139898380) is (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol.
What is the SMILES notation for (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol?
The canonical SMILES for (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)OC(Br)(c1ccc(O)c(O)c1)[C@](O)(Br)C2Br.
What is the InChIKey of (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol?
The InChIKey is HYKPELRAKDYKLZ-SLTAFYQDSA-N. The full InChI is InChI=1S/C15H11Br3O6/c16-13-12-10(22)4-7(19)5-11(12)24-15(18,14(13,17)23)6-1-2-8(20)9(21)3-6/h1-5,13,19-23H/t13?,14-,15?/m0/s1.
What are the key properties of (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol?
(3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol has a molecular weight of 526.96 g/mol, XLogP of 3.67, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3,4-tribromo-2-(3,4-dihydroxyphenyl)-4H-chromene-3,5,7-triol is sourced from PubChem (CID 139898380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).