3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione

C22H24O8 — CID 3783112

IUPAC3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
SMILESCOc1cc(C(c2cc3c(cc2O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C22H24O8/c1-11(23)20(12(2)24)21(14-8-16-17(9-15(14)25)30-10-29-16)13-6-18(26-3)22(28-5)19(7-13)27-4/h6-9,20-21,25H,10H2,1-5H3
InChIKeyGMKHSYUHFXONSN-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.07
Rot. Bonds8

About 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione

3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione (PubChem CID 3783112) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
PubChem CID3783112
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
SMILESCOc1cc(C(c2cc3c(cc2O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C22H24O8/c1-11(23)20(12(2)24)21(14-8-16-17(9-15(14)25)30-10-29-16)13-6-18(26-3)22(28-5)19(7-13)27-4/h6-9,20-21,25H,10H2,1-5H3
InChIKeyGMKHSYUHFXONSN-UHFFFAOYSA-N
XLogP3.07
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 102565145
6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151966
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
CID 75311195
ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
CID 6992695
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622

Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione (CID 3783112) is 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione is COc1cc(C(c2cc3c(cc2O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC.
What is the InChIKey of 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione?
The InChIKey is GMKHSYUHFXONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-11(23)20(12(2)24)21(14-8-16-17(9-15(14)25)30-10-29-16)13-6-18(26-3)22(28-5)19(7-13)27-4/h6-9,20-21,25H,10H2,1-5H3.
What are the key properties of 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione?
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione has a molecular weight of 416.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 3783112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).