(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one

C24H20O9 — CID 163068321

IUPAC(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
SMILESCOc1cccc([C@H]2Oc3c(OC)cc4c(=O)c5c(O)cccc5oc4c3O[C@@H]2CO)c1O
InChIInChI=1S/C24H20O9/c1-29-15-8-3-5-11(19(15)27)21-17(10-25)32-24-22-12(9-16(30-2)23(24)33-21)20(28)18-13(26)6-4-7-14(18)31-22/h3-9,17,21,25-27H,10H2,1-2H3/t17-,21-/m1/s1
InChIKeyQSJCSEZWTTXFSZ-DYESRHJHSA-N
MW452.42 g/mol
LogP3.25
Rot. Bonds4

About (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one

(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one (PubChem CID 163068321) has the molecular formula C24H20O9 and a molecular weight of 452.42 g/mol. Its IUPAC name is (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one.

Molecular Properties

Compound Name(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID163068321
Molecular FormulaC24H20O9
Molecular Weight452.42 g/mol
Exact Mass452.11
IUPAC Name(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
SMILESCOc1cccc([C@H]2Oc3c(OC)cc4c(=O)c5c(O)cccc5oc4c3O[C@@H]2CO)c1O
InChIInChI=1S/C24H20O9/c1-29-15-8-3-5-11(19(15)27)21-17(10-25)32-24-22-12(9-16(30-2)23(24)33-21)20(28)18-13(26)6-4-7-14(18)31-22/h3-9,17,21,25-27H,10H2,1-2H3/t17-,21-/m1/s1
InChIKeyQSJCSEZWTTXFSZ-DYESRHJHSA-N
XLogP3.25
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 163047097
(2R,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162921886
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one
CID 70183638
(2S,3S)-6-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 50940759
(2S,3R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-10-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162915863
4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol
CID 102202359
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
CID 26204902
[(2R,3R)-3-(3-hydroxy-5-methoxyphenyl)-5-methoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate
CID 162963623
(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 163006657
3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 162871359

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one?
The IUPAC name of (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one (CID 163068321) is (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one.
What is the SMILES notation for (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one?
The canonical SMILES for (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one is COc1cccc([C@H]2Oc3c(OC)cc4c(=O)c5c(O)cccc5oc4c3O[C@@H]2CO)c1O.
What is the InChIKey of (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one?
The InChIKey is QSJCSEZWTTXFSZ-DYESRHJHSA-N. The full InChI is InChI=1S/C24H20O9/c1-29-15-8-3-5-11(19(15)27)21-17(10-25)32-24-22-12(9-16(30-2)23(24)33-21)20(28)18-13(26)6-4-7-14(18)31-22/h3-9,17,21,25-27H,10H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one?
(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one has a molecular weight of 452.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one is sourced from PubChem (CID 163068321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).