(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one

C23H18O7 — CID 10046908

IUPAC(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
SMILESCOc1cc([C@@H]2Oc3cc4oc5ccccc5c(=O)c4cc3O[C@H]2CO)ccc1O
InChIInChI=1S/C23H18O7/c1-27-18-8-12(6-7-15(18)25)23-21(11-24)29-19-9-14-17(10-20(19)30-23)28-16-5-3-2-4-13(16)22(14)26/h2-10,21,23-25H,11H2,1H3/t21-,23-/m0/s1
InChIKeyOWEWTAVRXOPIBG-GMAHTHKFSA-N
MW406.39 g/mol
LogP3.53
Rot. Bonds3

About (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one

(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one (PubChem CID 10046908) has the molecular formula C23H18O7 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one.

Molecular Properties

Compound Name(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
PubChem CID10046908
Molecular FormulaC23H18O7
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
SMILESCOc1cc([C@@H]2Oc3cc4oc5ccccc5c(=O)c4cc3O[C@H]2CO)ccc1O
InChIInChI=1S/C23H18O7/c1-27-18-8-12(6-7-15(18)25)23-21(11-24)29-19-9-14-17(10-20(19)30-23)28-16-5-3-2-4-13(16)22(14)26/h2-10,21,23-25H,11H2,1H3/t21-,23-/m0/s1
InChIKeyOWEWTAVRXOPIBG-GMAHTHKFSA-N
XLogP3.53
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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
4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol
CID 163098814
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
(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
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 10389701
(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)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one?
The IUPAC name of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one (CID 10046908) is (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one.
What is the SMILES notation for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one?
The canonical SMILES for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one is COc1cc([C@@H]2Oc3cc4oc5ccccc5c(=O)c4cc3O[C@H]2CO)ccc1O.
What is the InChIKey of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one?
The InChIKey is OWEWTAVRXOPIBG-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H18O7/c1-27-18-8-12(6-7-15(18)25)23-21(11-24)29-19-9-14-17(10-20(19)30-23)28-16-5-3-2-4-13(16)22(14)26/h2-10,21,23-25H,11H2,1H3/t21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one?
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one has a molecular weight of 406.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one is sourced from PubChem (CID 10046908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).