2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one

C21H20O12 — CID 46700870

IUPAC2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c(O)c3)c(O)c(=O)c2c1O
InChIInChI=1S/C21H20O12/c1-30-20-9(24)5-11-13(16(20)27)15(26)17(28)19(31-11)7-2-3-10(8(23)4-7)32-21-18(29)14(25)12(6-22)33-21/h2-5,12,14,18,21-25,27-29H,6H2,1H3/t12-,14+,18-,21-/m1/s1
InChIKeyXECIWMYLBBDOEB-ZGPJBPCFSA-N
MW464.38 g/mol
LogP0.11
Rot. Bonds5

About 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one

2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one (PubChem CID 46700870) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
PubChem CID46700870
Molecular FormulaC21H20O12
Molecular Weight464.38 g/mol
Exact Mass464.10
IUPAC Name2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c(O)c3)c(O)c(=O)c2c1O
InChIInChI=1S/C21H20O12/c1-30-20-9(24)5-11-13(16(20)27)15(26)17(28)19(31-11)7-2-3-10(8(23)4-7)32-21-18(29)14(25)12(6-22)33-21/h2-5,12,14,18,21-25,27-29H,6H2,1H3/t12-,14+,18-,21-/m1/s1
InChIKeyXECIWMYLBBDOEB-ZGPJBPCFSA-N
XLogP0.11
TPSA199.51 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.38
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one with MolForge

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Related Compounds

3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 74978504
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163106354
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 122213617
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978496
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162943322
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 51402821
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 123932777
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946
3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157268
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154497162
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one?
The IUPAC name of 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one (CID 46700870) is 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one.
What is the SMILES notation for 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one?
The canonical SMILES for 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one is COc1c(O)cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c(O)c3)c(O)c(=O)c2c1O.
What is the InChIKey of 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one?
The InChIKey is XECIWMYLBBDOEB-ZGPJBPCFSA-N. The full InChI is InChI=1S/C21H20O12/c1-30-20-9(24)5-11-13(16(20)27)15(26)17(28)19(31-11)7-2-3-10(8(23)4-7)32-21-18(29)14(25)12(6-22)33-21/h2-5,12,14,18,21-25,27-29H,6H2,1H3/t12-,14+,18-,21-/m1/s1.
What are the key properties of 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one?
2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one has a molecular weight of 464.38 g/mol, XLogP of 0.11, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one is sourced from PubChem (CID 46700870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).