[(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

C26H22O9 — CID 162963623

IUPAC[(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
SMILESCOc1cc(O)cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2COC(C)=O)c1
InChIInChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1
InChIKeySJURZXHCGJQOET-FYYLOGMGSA-N
MW478.45 g/mol
LogP4.11
Rot. Bonds5

About [(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

[(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 (PubChem CID 162963623) has the molecular formula C26H22O9 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162963623
Molecular FormulaC26H22O9
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Name[(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
SMILESCOc1cc(O)cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2COC(C)=O)c1
InChIInChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1
InChIKeySJURZXHCGJQOET-FYYLOGMGSA-N
XLogP4.11
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 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,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
(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)-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)-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,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)-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-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544275
ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
CID 164686101
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(O)cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2COC(C)=O)c1.
What is the InChIKey of [(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?
The InChIKey is SJURZXHCGJQOET-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 478.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).