6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol

C18H20O6 — CID 167151936

IUPAC6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
SMILESCOc1cc(OC)c(C(C)c2cc3c(cc2O)OCO3)c(OC)c1
InChIInChI=1S/C18H20O6/c1-10(12-7-14-15(8-13(12)19)24-9-23-14)18-16(21-3)5-11(20-2)6-17(18)22-4/h5-8,10,19H,9H2,1-4H3
InChIKeyHMXQKKYPVMFUFV-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.30
Rot. Bonds5

About 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol

6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol (PubChem CID 167151936) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
PubChem CID167151936
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
SMILESCOc1cc(OC)c(C(C)c2cc3c(cc2O)OCO3)c(OC)c1
InChIInChI=1S/C18H20O6/c1-10(12-7-14-15(8-13(12)19)24-9-23-14)18-16(21-3)5-11(20-2)6-17(18)22-4/h5-8,10,19H,9H2,1-4H3
InChIKeyHMXQKKYPVMFUFV-UHFFFAOYSA-N
XLogP3.30
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 135368615
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 7584187
6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 6992772
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 102565145

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol (CID 167151936) is 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol is COc1cc(OC)c(C(C)c2cc3c(cc2O)OCO3)c(OC)c1.
What is the InChIKey of 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
The InChIKey is HMXQKKYPVMFUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-10(12-7-14-15(8-13(12)19)24-9-23-14)18-16(21-3)5-11(20-2)6-17(18)22-4/h5-8,10,19H,9H2,1-4H3.
What are the key properties of 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol?
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol has a molecular weight of 332.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 167151936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).