5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol

C21H26O5 — CID 162986164

IUPAC5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
SMILESCOc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)cc(O)c1OC
InChIInChI=1S/C21H26O5/c1-13(7-15-5-6-18-19(10-15)26-12-25-18)14(2)8-16-9-17(22)21(24-4)20(11-16)23-3/h5-6,9-11,13-14,22H,7-8,12H2,1-4H3/t13-,14+/m1/s1
InChIKeyZGHOATLFXGBJGZ-KGLIPLIRSA-N
MW358.43 g/mol
LogP4.20
Rot. Bonds7

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

5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol (PubChem CID 162986164) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
PubChem CID162986164
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
SMILESCOc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)cc(O)c1OC
InChIInChI=1S/C21H26O5/c1-13(7-15-5-6-18-19(10-15)26-12-25-18)14(2)8-16-9-17(22)21(24-4)20(11-16)23-3/h5-6,9-11,13-14,22H,7-8,12H2,1-4H3/t13-,14+/m1/s1
InChIKeyZGHOATLFXGBJGZ-KGLIPLIRSA-N
XLogP4.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
CID 102056207
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
CID 67523846
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
The IUPAC name of 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol (CID 162986164) is 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol.
What is the SMILES notation for 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
The canonical SMILES for 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol is COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)cc(O)c1OC.
What is the InChIKey of 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
The InChIKey is ZGHOATLFXGBJGZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H26O5/c1-13(7-15-5-6-18-19(10-15)26-12-25-18)14(2)8-16-9-17(22)21(24-4)20(11-16)23-3/h5-6,9-11,13-14,22H,7-8,12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol has a molecular weight of 358.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol is sourced from PubChem (CID 162986164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).