3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride

C24H32ClNO6 — CID 68870101

IUPAC3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
SMILESCCN(C)C.Cl.OC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O6.C4H11N.ClH/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16;1-4-5(2)3;/h1-4,7-8,14-15,20-21H,5-6,9-11H2;4H2,1-3H3;1H
InChIKeySJFUSYKNLKWMKM-UHFFFAOYSA-N
MW465.97 g/mol
LogP3.50
Rot. Bonds5

About 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride

3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride (PubChem CID 68870101) has the molecular formula C24H32ClNO6 and a molecular weight of 465.97 g/mol. Its IUPAC name is 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
PubChem CID68870101
Molecular FormulaC24H32ClNO6
Molecular Weight465.97 g/mol
Exact Mass465.19
IUPAC Name3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
SMILESCCN(C)C.Cl.OC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O6.C4H11N.ClH/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16;1-4-5(2)3;/h1-4,7-8,14-15,20-21H,5-6,9-11H2;4H2,1-3H3;1H
InChIKeySJFUSYKNLKWMKM-UHFFFAOYSA-N
XLogP3.50
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
[(2R,3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-propan-2-yloxyoxolan-3-yl]methanol
CID 10957359
5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
CID 142808443
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530
5-[(5-ethoxyoxolan-3-yl)methyl]-1,3-benzodioxole
CID 11096999
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
CID 174391845

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride (CID 68870101) is 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride is CCN(C)C.Cl.OC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride?
The InChIKey is SJFUSYKNLKWMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6.C4H11N.ClH/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16;1-4-5(2)3;/h1-4,7-8,14-15,20-21H,5-6,9-11H2;4H2,1-3H3;1H.
What are the key properties of 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride?
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride has a molecular weight of 465.97 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 68870101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).