(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

C25H22O10 — CID 50940759

IUPAC(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
SMILESCOc1cc([C@@H]2Oc3c(OC)c(O)c4c(=O)c5ccccc5oc4c3O[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C25H22O10/c1-30-14-8-11(9-15(31-2)19(14)28)21-16(10-26)34-24-22-17(20(29)23(32-3)25(24)35-21)18(27)12-6-4-5-7-13(12)33-22/h4-9,16,21,26,28-29H,10H2,1-3H3/t16-,21-/m0/s1
InChIKeyWTXOILTVMJQAED-KKSFZXQISA-N
MW482.44 g/mol
LogP3.26
Rot. Bonds5

About (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

(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 (PubChem CID 50940759) has the molecular formula C25H22O10 and a molecular weight of 482.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50940759
Molecular FormulaC25H22O10
Molecular Weight482.44 g/mol
Exact Mass482.12
IUPAC Name(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
SMILESCOc1cc([C@@H]2Oc3c(OC)c(O)c4c(=O)c5ccccc5oc4c3O[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C25H22O10/c1-30-14-8-11(9-15(31-2)19(14)28)21-16(10-26)34-24-22-17(20(29)23(32-3)25(24)35-21)18(27)12-6-4-5-7-13(12)33-22/h4-9,16,21,26,28-29H,10H2,1-3H3/t16-,21-/m0/s1
InChIKeyWTXOILTVMJQAED-KKSFZXQISA-N
XLogP3.26
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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

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,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,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,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
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
(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,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
CID 10046908
[(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-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2Oc3c(OC)c(O)c4c(=O)c5ccccc5oc4c3O[C@H]2CO)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is WTXOILTVMJQAED-KKSFZXQISA-N. The full InChI is InChI=1S/C25H22O10/c1-30-14-8-11(9-15(31-2)19(14)28)21-16(10-26)34-24-22-17(20(29)23(32-3)25(24)35-21)18(27)12-6-4-5-7-13(12)33-22/h4-9,16,21,26,28-29H,10H2,1-3H3/t16-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50940759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).