2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid

C20H22O8 — CID 78118741

IUPAC2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
SMILESCOc1ccc(C(c2ccc3c(c2)OCO3)C(C(=O)O)C(CO)CO)cc1O
InChIInChI=1S/C20H22O8/c1-26-15-4-2-11(6-14(15)23)18(19(20(24)25)13(8-21)9-22)12-3-5-16-17(7-12)28-10-27-16/h2-7,13,18-19,21-23H,8-10H2,1H3,(H,24,25)
InChIKeyMYACVXQAJCXMKH-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.56
Rot. Bonds8

About 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid

2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid (PubChem CID 78118741) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
PubChem CID78118741
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
SMILESCOc1ccc(C(c2ccc3c(c2)OCO3)C(C(=O)O)C(CO)CO)cc1O
InChIInChI=1S/C20H22O8/c1-26-15-4-2-11(6-14(15)23)18(19(20(24)25)13(8-21)9-22)12-3-5-16-17(7-12)28-10-27-16/h2-7,13,18-19,21-23H,8-10H2,1H3,(H,24,25)
InChIKeyMYACVXQAJCXMKH-UHFFFAOYSA-N
XLogP1.56
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
CID 54751785
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
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
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
CID 10336303
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid (CID 78118741) is 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid is COc1ccc(C(c2ccc3c(c2)OCO3)C(C(=O)O)C(CO)CO)cc1O.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid?
The InChIKey is MYACVXQAJCXMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-26-15-4-2-11(6-14(15)23)18(19(20(24)25)13(8-21)9-22)12-3-5-16-17(7-12)28-10-27-16/h2-7,13,18-19,21-23H,8-10H2,1H3,(H,24,25).
What are the key properties of 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid?
2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid has a molecular weight of 390.39 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid is sourced from PubChem (CID 78118741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).