(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

C25H22O10 — CID 162915863

IUPAC(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
SMILESCOc1cc(O)c2c(=O)c3ccc4c(c3oc2c1)O[C@@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)O4
InChIInChI=1S/C25H22O10/c1-30-12-8-14(27)20-16(9-12)34-24-13(21(20)28)4-5-15-25(24)35-19(10-26)23(33-15)11-6-17(31-2)22(29)18(7-11)32-3/h4-9,19,23,26-27,29H,10H2,1-3H3/t19-,23+/m0/s1
InChIKeyNGLVDMIISAUIAQ-WMZHIEFXSA-N
MW482.44 g/mol
LogP3.26
Rot. Bonds5

About (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

(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 (PubChem CID 162915863) has the molecular formula C25H22O10 and a molecular weight of 482.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162915863
Molecular FormulaC25H22O10
Molecular Weight482.44 g/mol
Exact Mass482.12
IUPAC Name(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
SMILESCOc1cc(O)c2c(=O)c3ccc4c(c3oc2c1)O[C@@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)O4
InChIInChI=1S/C25H22O10/c1-30-12-8-14(27)20-16(9-12)34-24-13(21(20)28)4-5-15-25(24)35-19(10-26)23(33-15)11-6-17(31-2)22(29)18(7-11)32-3/h4-9,19,23,26-27,29H,10H2,1-3H3/t19-,23+/m0/s1
InChIKeyNGLVDMIISAUIAQ-WMZHIEFXSA-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'}

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Related Compounds

(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
3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 14058039
(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
3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 162940614
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
(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
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
(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
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one
CID 127027411
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(=O)c3ccc4c(c3oc2c1)O[C@@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)O4.
What is the InChIKey of (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?
The InChIKey is NGLVDMIISAUIAQ-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H22O10/c1-30-12-8-14(27)20-16(9-12)34-24-13(21(20)28)4-5-15-25(24)35-19(10-26)23(33-15)11-6-17(31-2)22(29)18(7-11)32-3/h4-9,19,23,26-27,29H,10H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 162915863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).