(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

C25H22O11 — CID 162921886

IUPAC(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
SMILESCOc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O
InChIInChI=1S/C25H22O11/c1-31-15-4-10(5-16(32-2)21(15)30)22-18(9-26)35-25-23-12(8-17(33-3)24(25)36-22)20(29)19-13(28)6-11(27)7-14(19)34-23/h4-8,18,22,26-28,30H,9H2,1-3H3/t18-,22+/m1/s1
InChIKeyLPJRGKHCMHTXJG-GCJKJVERSA-N
MW498.44 g/mol
LogP2.96
Rot. Bonds5

About (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

(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 (PubChem CID 162921886) has the molecular formula C25H22O11 and a molecular weight of 498.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162921886
Molecular FormulaC25H22O11
Molecular Weight498.44 g/mol
Exact Mass498.12
IUPAC Name(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
SMILESCOc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O
InChIInChI=1S/C25H22O11/c1-31-15-4-10(5-16(32-2)21(15)30)22-18(9-26)35-25-23-12(8-17(33-3)24(25)36-22)20(29)19-13(28)6-11(27)7-14(19)34-23/h4-8,18,22,26-28,30H,9H2,1-3H3/t18-,22+/m1/s1
InChIKeyLPJRGKHCMHTXJG-GCJKJVERSA-N
XLogP2.96
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(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,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,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 163006657
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
[(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
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
CID 162956328
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 162918736
4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
CID 171353110

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(O)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is LPJRGKHCMHTXJG-GCJKJVERSA-N. The full InChI is InChI=1S/C25H22O11/c1-31-15-4-10(5-16(32-2)21(15)30)22-18(9-26)35-25-23-12(8-17(33-3)24(25)36-22)20(29)19-13(28)6-11(27)7-14(19)34-23/h4-8,18,22,26-28,30H,9H2,1-3H3/t18-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162921886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).