2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one

C25H26O14 — CID 101423610

IUPAC2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
SMILESO=c1c(O[C@@H]2OC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIInChI=1S/C25H26O14/c26-10-5-4-9(6-12(10)28)22-23(19(32)16-11(27)2-1-3-14(16)37-22)39-25-21(34)18(31)15(8-36-25)38-24-20(33)17(30)13(29)7-35-24/h1-6,13,15,17-18,20-21,24-31,33-34H,7-8H2/t13-,15-,17-,18-,20+,21+,24-,25-/m0/s1
InChIKeyQBKUHENBPOHCDT-RWEPLKJHSA-N
MW550.47 g/mol
LogP-1.14
Rot. Bonds5

About 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one (PubChem CID 101423610) has the molecular formula C25H26O14 and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
PubChem CID101423610
Molecular FormulaC25H26O14
Molecular Weight550.47 g/mol
Exact Mass550.13
IUPAC Name2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
SMILESO=c1c(O[C@@H]2OC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIInChI=1S/C25H26O14/c26-10-5-4-9(6-12(10)28)22-23(19(32)16-11(27)2-1-3-14(16)37-22)39-25-21(34)18(31)15(8-36-25)38-24-20(33)17(30)13(29)7-35-24/h1-6,13,15,17-18,20-21,24-31,33-34H,7-8H2/t13-,15-,17-,18-,20+,21+,24-,25-/m0/s1
InChIKeyQBKUHENBPOHCDT-RWEPLKJHSA-N
XLogP-1.14
TPSA228.97 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 5-1.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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

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CID 74978198
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;methane
CID 162006660
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CID 102145630
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72707157
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate
CID 163106605
2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
CID 163094425
3-[3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
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2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162969133
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one (CID 101423610) is 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one is O=c1c(O[C@@H]2OC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cccc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one?
The InChIKey is QBKUHENBPOHCDT-RWEPLKJHSA-N. The full InChI is InChI=1S/C25H26O14/c26-10-5-4-9(6-12(10)28)22-23(19(32)16-11(27)2-1-3-14(16)37-22)39-25-21(34)18(31)15(8-36-25)38-24-20(33)17(30)13(29)7-35-24/h1-6,13,15,17-18,20-21,24-31,33-34H,7-8H2/t13-,15-,17-,18-,20+,21+,24-,25-/m0/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one?
2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one has a molecular weight of 550.47 g/mol, XLogP of -1.14, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one is sourced from PubChem (CID 101423610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).