1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol

C11H15NO10 — CID 170710318

IUPAC1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol
SMILESCC(O)(NC(O)(O)O)C(O)(O)c1ccc2c(c1)OC(O)(O)O2
InChIInChI=1S/C11H15NO10/c1-8(13,12-10(16,17)18)9(14,15)5-2-3-6-7(4-5)22-11(19,20)21-6/h2-4,12-20H,1H3
InChIKeyVXKNMZIURJZTHF-UHFFFAOYSA-N
MW321.24 g/mol
LogP-3.92
Rot. Bonds4

About 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol

1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol (PubChem CID 170710318) has the molecular formula C11H15NO10 and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol.

Molecular Properties

Compound Name1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol
PubChem CID170710318
Molecular FormulaC11H15NO10
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC Name1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol
SMILESCC(O)(NC(O)(O)O)C(O)(O)c1ccc2c(c1)OC(O)(O)O2
InChIInChI=1S/C11H15NO10/c1-8(13,12-10(16,17)18)9(14,15)5-2-3-6-7(4-5)22-11(19,20)21-6/h2-4,12-20H,1H3
InChIKeyVXKNMZIURJZTHF-UHFFFAOYSA-N
XLogP-3.92
TPSA192.33 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500321.24
LogP ≤ 5-3.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol?
The IUPAC name of 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol (CID 170710318) is 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol.
What is the SMILES notation for 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol?
The canonical SMILES for 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol is CC(O)(NC(O)(O)O)C(O)(O)c1ccc2c(c1)OC(O)(O)O2.
What is the InChIKey of 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol?
The InChIKey is VXKNMZIURJZTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO10/c1-8(13,12-10(16,17)18)9(14,15)5-2-3-6-7(4-5)22-11(19,20)21-6/h2-4,12-20H,1H3.
What are the key properties of 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol?
1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol has a molecular weight of 321.24 g/mol, XLogP of -3.92, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol is sourced from PubChem (CID 170710318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).