methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H18O8 — CID 175081115

IUPACmethyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O2
InChIInChI=1S/C18H18O8/c1-23-13-6-9(3-4-11(13)20)16-15(8-19)26-17-12(21)5-10(18(22)24-2)7-14(17)25-16/h3-7,15-16,19-21H,8H2,1-2H3
InChIKeyJIIYSNLEPQXPPU-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.77
Rot. Bonds4

About methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 175081115) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID175081115
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Namemethyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O2
InChIInChI=1S/C18H18O8/c1-23-13-6-9(3-4-11(13)20)16-15(8-19)26-17-12(21)5-10(18(22)24-2)7-14(17)25-16/h3-7,15-16,19-21H,8H2,1-2H3
InChIKeyJIIYSNLEPQXPPU-UHFFFAOYSA-N
XLogP1.77
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
CID 146270559
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 91885026
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
CID 15981462
methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate
CID 102364536
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 162940614
2-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867621
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
CID 58302915
(2R,3R)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-8-phenyl-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-10-one
CID 5467201
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
CID 10046908

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 175081115) is methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc(O)c2c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O2.
What is the InChIKey of methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is JIIYSNLEPQXPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-23-13-6-9(3-4-11(13)20)16-15(8-19)26-17-12(21)5-10(18(22)24-2)7-14(17)25-16/h3-7,15-16,19-21H,8H2,1-2H3.
What are the key properties of methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 362.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 175081115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).