[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone

C21H24O11 — CID 90392297

IUPAC[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(O)cc(OC)c([C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c2O)ccc1O
InChIInChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13?,17-,19?,20+,21+/m1/s1
InChIKeyKSOWHVQOWQYKAL-OHLLEXLJSA-N
MW452.41 g/mol
LogP-0.43
Rot. Bonds6

About [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone

[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone (PubChem CID 90392297) has the molecular formula C21H24O11 and a molecular weight of 452.41 g/mol. Its IUPAC name is [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
PubChem CID90392297
Molecular FormulaC21H24O11
Molecular Weight452.41 g/mol
Exact Mass452.13
IUPAC Name[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(O)cc(OC)c([C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c2O)ccc1O
InChIInChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13?,17-,19?,20+,21+/m1/s1
InChIKeyKSOWHVQOWQYKAL-OHLLEXLJSA-N
XLogP-0.43
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone with MolForge

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Related Compounds

1-phenyl-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
CID 90657444
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 162920074
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163087862
[6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
CID 162892858
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 169080811
(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 11796566
2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 101405796
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162872691
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 162660670
3,5-dihydroxy-4-[3-(4-hydroxyphenyl)-3-oxopropanoyl]-2,6-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate
CID 129320407
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 14583620

Frequently Asked Questions

What is the IUPAC name of [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone?
The IUPAC name of [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone (CID 90392297) is [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone.
What is the SMILES notation for [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone?
The canonical SMILES for [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone is COc1cc(C(=O)c2c(O)cc(OC)c([C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c2O)ccc1O.
What is the InChIKey of [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone?
The InChIKey is KSOWHVQOWQYKAL-OHLLEXLJSA-N. The full InChI is InChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13?,17-,19?,20+,21+/m1/s1.
What are the key properties of [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone?
[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone has a molecular weight of 452.41 g/mol, XLogP of -0.43, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 90392297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).