6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole

C24H32O7 — CID 51543861

IUPAC6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
SMILESCOC[C@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19+/m0/s1
InChIKeyRCFGIEPQSDGMJJ-RBUKOAKNSA-N
MW432.51 g/mol
LogP3.75
Rot. Bonds12

About 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole

6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole (PubChem CID 51543861) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
PubChem CID51543861
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
SMILESCOC[C@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19+/m0/s1
InChIKeyRCFGIEPQSDGMJJ-RBUKOAKNSA-N
XLogP3.75
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol
CID 5491556
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
4-methoxy-6-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172870901
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole?
The IUPAC name of 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole (CID 51543861) is 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole.
What is the SMILES notation for 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole?
The canonical SMILES for 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole is COC[C@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole?
The InChIKey is RCFGIEPQSDGMJJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole?
6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole has a molecular weight of 432.51 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole is sourced from PubChem (CID 51543861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).