6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol

C20H22O5 — CID 155553936

IUPAC6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
SMILESC[C@H](Cc1ccc2c(c1)OCO2)[C@H](C)Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C20H22O5/c1-12(5-14-3-4-17-18(7-14)23-10-22-17)13(2)6-15-8-19-20(9-16(15)21)25-11-24-19/h3-4,7-9,12-13,21H,5-6,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyWUJDLSSGZODAKF-CHWSQXEVSA-N
MW342.39 g/mol
LogP3.91
Rot. Bonds5

About 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol

6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol (PubChem CID 155553936) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
PubChem CID155553936
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
SMILESC[C@H](Cc1ccc2c(c1)OCO2)[C@H](C)Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C20H22O5/c1-12(5-14-3-4-17-18(7-14)23-10-22-17)13(2)6-15-8-19-20(9-16(15)21)25-11-24-19/h3-4,7-9,12-13,21H,5-6,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyWUJDLSSGZODAKF-CHWSQXEVSA-N
XLogP3.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol with MolForge

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Related Compounds

5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol (CID 155553936) is 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol is C[C@H](Cc1ccc2c(c1)OCO2)[C@H](C)Cc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol?
The InChIKey is WUJDLSSGZODAKF-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22O5/c1-12(5-14-3-4-17-18(7-14)23-10-22-17)13(2)6-15-8-19-20(9-16(15)21)25-11-24-19/h3-4,7-9,12-13,21H,5-6,10-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol?
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol has a molecular weight of 342.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 155553936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).