2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C21H20O12 — CID 5281620

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21-/m0/s1
InChIKeyLXSRQKADIMPZPQ-QBURSZLVSA-N
MW464.38 g/mol
LogP0.19
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 5281620) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID5281620
Molecular FormulaC21H20O12
Molecular Weight464.38 g/mol
Exact Mass464.10
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21-/m0/s1
InChIKeyLXSRQKADIMPZPQ-QBURSZLVSA-N
XLogP0.19
TPSA210.51 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.38
LogP ≤ 50.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5490334
(3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122647604
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162848389
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 22524613
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 154497334
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162970538
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14375134
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 52938939
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102052885
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 5281620) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is LXSRQKADIMPZPQ-QBURSZLVSA-N. The full InChI is InChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21-/m0/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 464.38 g/mol, XLogP of 0.19, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 5281620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).