2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C20H16O10 — CID 3834914

IUPAC2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccc3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C20H16O10/c21-6-10-4-12(23)17(25)19(29-10)16(9-1-2-14-15(3-9)28-8-27-14)20-18(26)13(24)5-11(7-22)30-20/h1-5,16,21-22,25-26H,6-8H2
InChIKeyIFANXXPVKKNMJB-UHFFFAOYSA-N
MW416.34 g/mol
LogP0.90
Rot. Bonds5

About 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 3834914) has the molecular formula C20H16O10 and a molecular weight of 416.34 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID3834914
Molecular FormulaC20H16O10
Molecular Weight416.34 g/mol
Exact Mass416.07
IUPAC Name2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccc3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C20H16O10/c21-6-10-4-12(23)17(25)19(29-10)16(9-1-2-14-15(3-9)28-8-27-14)20-18(26)13(24)5-11(7-22)30-20/h1-5,16,21-22,25-26H,6-8H2
InChIKeyIFANXXPVKKNMJB-UHFFFAOYSA-N
XLogP0.90
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71827313
2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825762
2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 618346
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
CID 54692781
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
CID 102565067
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 3834914) is 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(c2ccc3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is IFANXXPVKKNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O10/c21-6-10-4-12(23)17(25)19(29-10)16(9-1-2-14-15(3-9)28-8-27-14)20-18(26)13(24)5-11(7-22)30-20/h1-5,16,21-22,25-26H,6-8H2.
What are the key properties of 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 416.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 3834914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).