2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium

C18H28NO5+ — CID 2093317

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium
SMILESO[C@@H](C[NH2+]CCc1ccc2c(c1)OCCO2)COC[C@H]1CCCO1
InChIInChI=1S/C18H27NO5/c20-15(12-21-13-16-2-1-7-22-16)11-19-6-5-14-3-4-17-18(10-14)24-9-8-23-17/h3-4,10,15-16,19-20H,1-2,5-9,11-13H2/p+1/t15-,16+/m0/s1
InChIKeyWDZPGYNTYXBNCM-JKSUJKDBSA-O
MW338.42 g/mol
LogP0.12
Rot. Bonds9

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium

2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium (PubChem CID 2093317) has the molecular formula C18H28NO5+ and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium
PubChem CID2093317
Molecular FormulaC18H28NO5+
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium
SMILESO[C@@H](C[NH2+]CCc1ccc2c(c1)OCCO2)COC[C@H]1CCCO1
InChIInChI=1S/C18H27NO5/c20-15(12-21-13-16-2-1-7-22-16)11-19-6-5-14-3-4-17-18(10-14)24-9-8-23-17/h3-4,10,15-16,19-20H,1-2,5-9,11-13H2/p+1/t15-,16+/m0/s1
InChIKeyWDZPGYNTYXBNCM-JKSUJKDBSA-O
XLogP0.12
TPSA73.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 124818957
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
1-(diethylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110877523
1-[methyl(naphthalen-2-yl)amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 78827395
7-(oxolan-2-ylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260036
1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 78839356
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95271481
1-(oxolan-2-ylmethoxy)-3-(N,2,3-trimethylanilino)propan-2-ol
CID 110900484
1-[1-(furan-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 54938663
(2R)-1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124799203
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium (CID 2093317) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium is O[C@@H](C[NH2+]CCc1ccc2c(c1)OCCO2)COC[C@H]1CCCO1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium?
The InChIKey is WDZPGYNTYXBNCM-JKSUJKDBSA-O. The full InChI is InChI=1S/C18H27NO5/c20-15(12-21-13-16-2-1-7-22-16)11-19-6-5-14-3-4-17-18(10-14)24-9-8-23-17/h3-4,10,15-16,19-20H,1-2,5-9,11-13H2/p+1/t15-,16+/m0/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium has a molecular weight of 338.42 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium is sourced from PubChem (CID 2093317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).