(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol

C21H26O5 — CID 102056207

IUPAC(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
SMILESCOc1ccc([C@@H](O)[C@@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H26O5/c1-13(9-15-5-7-18-20(10-15)26-12-25-18)14(2)21(22)16-6-8-17(23-3)19(11-16)24-4/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21+/m1/s1
InChIKeyFSDMYBGAIBCOBH-YPENRWOSSA-N
MW358.43 g/mol
LogP3.98
Rot. Bonds7

About (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol

(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol (PubChem CID 102056207) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
PubChem CID102056207
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
SMILESCOc1ccc([C@@H](O)[C@@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H26O5/c1-13(9-15-5-7-18-20(10-15)26-12-25-18)14(2)21(22)16-6-8-17(23-3)19(11-16)24-4/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21+/m1/s1
InChIKeyFSDMYBGAIBCOBH-YPENRWOSSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol
CID 101139003
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethoxyphenyl)propan-1-amine
CID 82140667
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
CID 59531228
1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11399874
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11585724
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4S,5R)-5-[4-[(1R,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 94266112

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol?
The IUPAC name of (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol (CID 102056207) is (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol.
What is the SMILES notation for (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol?
The canonical SMILES for (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol is COc1ccc([C@@H](O)[C@@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol?
The InChIKey is FSDMYBGAIBCOBH-YPENRWOSSA-N. The full InChI is InChI=1S/C21H26O5/c1-13(9-15-5-7-18-20(10-15)26-12-25-18)14(2)21(22)16-6-8-17(23-3)19(11-16)24-4/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21+/m1/s1.
What are the key properties of (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol?
(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol has a molecular weight of 358.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol is sourced from PubChem (CID 102056207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).