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

C20H24O4 — CID 102322865

IUPAC5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C20H24O4/c1-13(8-15-4-6-18(22-3)17(21)10-15)14(2)9-16-5-7-19-20(11-16)24-12-23-19/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyOLMIQOIPLQDJFU-KGLIPLIRSA-N
MW328.41 g/mol
LogP4.19
Rot. Bonds6

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

5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol (PubChem CID 102322865) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
PubChem CID102322865
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C20H24O4/c1-13(8-15-4-6-18(22-3)17(21)10-15)14(2)9-16-5-7-19-20(11-16)24-12-23-19/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyOLMIQOIPLQDJFU-KGLIPLIRSA-N
XLogP4.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
CID 102056207
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 146075484
6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1,3-benzodioxol-4-ol
CID 172870557
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
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
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-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
The IUPAC name of 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol (CID 102322865) is 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
The canonical SMILES for 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol is COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
The InChIKey is OLMIQOIPLQDJFU-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24O4/c1-13(8-15-4-6-18(22-3)17(21)10-15)14(2)9-16-5-7-19-20(11-16)24-12-23-19/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol has a molecular weight of 328.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol is sourced from PubChem (CID 102322865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).