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

C20H25O8P — CID 162399642

IUPAC6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
SMILESCCOP(=O)(OCC)C(c1ccc(OC)c(OC)c1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C20H25O8P/c1-5-27-29(22,28-6-2)20(13-7-8-16(23-3)17(9-13)24-4)14-10-18-19(11-15(14)21)26-12-25-18/h7-11,20-21H,5-6,12H2,1-4H3
InChIKeyHCFLBYMYFFABOC-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.49
Rot. Bonds9

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

6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 162399642) has the molecular formula C20H25O8P and a molecular weight of 424.39 g/mol. Its IUPAC name is 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
PubChem CID162399642
Molecular FormulaC20H25O8P
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
SMILESCCOP(=O)(OCC)C(c1ccc(OC)c(OC)c1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C20H25O8P/c1-5-27-29(22,28-6-2)20(13-7-8-16(23-3)17(9-13)24-4)14-10-18-19(11-15(14)21)26-12-25-18/h7-11,20-21H,5-6,12H2,1-4H3
InChIKeyHCFLBYMYFFABOC-UHFFFAOYSA-N
XLogP4.49
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
CID 162399742
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311
methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 102565145
[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
CID 88731355
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151966
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936

Frequently Asked Questions

What is the IUPAC name of 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol (CID 162399642) is 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol is CCOP(=O)(OCC)C(c1ccc(OC)c(OC)c1)c1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is HCFLBYMYFFABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O8P/c1-5-27-29(22,28-6-2)20(13-7-8-16(23-3)17(9-13)24-4)14-10-18-19(11-15(14)21)26-12-25-18/h7-11,20-21H,5-6,12H2,1-4H3.
What are the key properties of 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol?
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 424.39 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 162399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).