(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol

C22H20O6 — CID 91206714

IUPAC(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@](O)(Cc1ccccc1)C2
InChIInChI=1S/C22H20O6/c23-15-9-18(25)16-12-22(27,11-13-4-2-1-3-5-13)21(28-20(16)10-15)14-6-7-17(24)19(26)8-14/h1-10,21,23-27H,11-12H2/t21-,22+/m1/s1
InChIKeySKRUSJYGNHHVHT-YADHBBJMSA-N
MW380.40 g/mol
LogP3.16
Rot. Bonds3

About (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol

(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol (PubChem CID 91206714) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol
PubChem CID91206714
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@](O)(Cc1ccccc1)C2
InChIInChI=1S/C22H20O6/c23-15-9-18(25)16-12-22(27,11-13-4-2-1-3-5-13)21(28-20(16)10-15)14-6-7-17(24)19(26)8-14/h1-10,21,23-27H,11-12H2/t21-,22+/m1/s1
InChIKeySKRUSJYGNHHVHT-YADHBBJMSA-N
XLogP3.16
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol?
The IUPAC name of (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol (CID 91206714) is (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol.
What is the SMILES notation for (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol?
The canonical SMILES for (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@](O)(Cc1ccccc1)C2.
What is the InChIKey of (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol?
The InChIKey is SKRUSJYGNHHVHT-YADHBBJMSA-N. The full InChI is InChI=1S/C22H20O6/c23-15-9-18(25)16-12-22(27,11-13-4-2-1-3-5-13)21(28-20(16)10-15)14-6-7-17(24)19(26)8-14/h1-10,21,23-27H,11-12H2/t21-,22+/m1/s1.
What are the key properties of (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol?
(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol has a molecular weight of 380.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol is sourced from PubChem (CID 91206714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).