6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol

C16H16O5 — CID 71517955

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(Cc2cc3c(cc2O)OCO3)cc1OC
InChIInChI=1S/C16H16O5/c1-18-13-4-3-10(6-14(13)19-2)5-11-7-15-16(8-12(11)17)21-9-20-15/h3-4,6-8,17H,5,9H2,1-2H3
InChIKeyPFTDPIYVUMTGHS-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.73
Rot. Bonds4

About 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol

6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 71517955) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
PubChem CID71517955
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(Cc2cc3c(cc2O)OCO3)cc1OC
InChIInChI=1S/C16H16O5/c1-18-13-4-3-10(6-14(13)19-2)5-11-7-15-16(8-12(11)17)21-9-20-15/h3-4,6-8,17H,5,9H2,1-2H3
InChIKeyPFTDPIYVUMTGHS-UHFFFAOYSA-N
XLogP2.73
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1,3-benzodioxol-4-ol
CID 172870557
6-[(2S,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
CID 51543861
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium
CID 9234050
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
CID 172870659
4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol (CID 71517955) is 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol is COc1ccc(Cc2cc3c(cc2O)OCO3)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is PFTDPIYVUMTGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-18-13-4-3-10(6-14(13)19-2)5-11-7-15-16(8-12(11)17)21-9-20-15/h3-4,6-8,17H,5,9H2,1-2H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 288.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 71517955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).