(3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol

C20H22O10 — CID 102059869

About (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol

(3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol (PubChem CID 102059869) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 102059869
• Molecular Formula: C20H22O10
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.12
• IUPAC Name: (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
• SMILES: Oc1ccc(C2Oc3cc(OC4OC[C@H](O)[C@H](O)[C@H]4O)cc(O)c3CC2O)cc1O
• InChI: InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14?,15-,17-,18+,19?,20?/m0/s1
• InChIKey: UQKKDJWFQBNZBJ-PEVVMZIFSA-N
• XLogP: -0.34
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol (CID 102059869) is (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol is Oc1ccc(C2Oc3cc(OC4OC[C@H](O)[C@H](O)[C@H]4O)cc(O)c3CC2O)cc1O.

What is the InChIKey of (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

The InChIKey is UQKKDJWFQBNZBJ-PEVVMZIFSA-N. The full InChI is InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14?,15-,17-,18+,19?,20?/m0/s1.

What are the key properties of (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

(3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol has a molecular weight of 422.39 g/mol, XLogP of -0.34, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 102059869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).