6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol

C19H20NO6+ — CID 6992756

IUPAC6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1ccc3c(c1)OCO3)[NH+]1CCOCC1)OCO2
InChIInChI=1S/C19H19NO6/c21-14-9-18-17(25-11-26-18)8-13(14)19(20-3-5-22-6-4-20)12-1-2-15-16(7-12)24-10-23-15/h1-2,7-9,19,21H,3-6,10-11H2/p+1
InChIKeyBJEIGUUUOWFEKX-UHFFFAOYSA-O
MW358.37 g/mol
LogP0.85
Rot. Bonds3

About 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol

6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 6992756) has the molecular formula C19H20NO6+ and a molecular weight of 358.37 g/mol. Its IUPAC name is 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID6992756
Molecular FormulaC19H20NO6+
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1ccc3c(c1)OCO3)[NH+]1CCOCC1)OCO2
InChIInChI=1S/C19H19NO6/c21-14-9-18-17(25-11-26-18)8-13(14)19(20-3-5-22-6-4-20)12-1-2-15-16(7-12)24-10-23-15/h1-2,7-9,19,21H,3-6,10-11H2/p+1
InChIKeyBJEIGUUUOWFEKX-UHFFFAOYSA-O
XLogP0.85
TPSA70.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol with MolForge

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Related Compounds

6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 6993162
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 7584187
N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6973177
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
1,3-benzodioxol-5-ol;methane
CID 68940822
6-benzhydryl-1,3-benzodioxol-5-ol
CID 139494942
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol (CID 6992756) is 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)[NH+]1CCOCC1)OCO2.
What is the InChIKey of 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BJEIGUUUOWFEKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO6/c21-14-9-18-17(25-11-26-18)8-13(14)19(20-3-5-22-6-4-20)12-1-2-15-16(7-12)24-10-23-15/h1-2,7-9,19,21H,3-6,10-11H2/p+1.
What are the key properties of 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 358.37 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 6992756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).