[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone

C20H22O10 — CID 102522871

IUPAC[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
SMILESCOc1cc(O)c(C(=O)c2ccc(O)cc2)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-2-4-10(22)5-3-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyLCZPALDWQFYTCU-QSWMPLQWSA-N
MW422.39 g/mol
LogP-0.48
Rot. Bonds6

About [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone

[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone (PubChem CID 102522871) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
PubChem CID102522871
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
SMILESCOc1cc(O)c(C(=O)c2ccc(O)cc2)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-2-4-10(22)5-3-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyLCZPALDWQFYTCU-QSWMPLQWSA-N
XLogP-0.48
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
CID 24990278
[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 42636397
[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 101458723
(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 177423068
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone
CID 158701668
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
4-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 163019992

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone (CID 102522871) is [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone is COc1cc(O)c(C(=O)c2ccc(O)cc2)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
The InChIKey is LCZPALDWQFYTCU-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-2-4-10(22)5-3-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone?
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone has a molecular weight of 422.39 g/mol, XLogP of -0.48, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 102522871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).