ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate

C24H28O8 — CID 85323413

IUPACethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)C1C(CO)Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C24H28O8/c1-5-30-24(26)22-15(11-25)6-13-7-17-18(32-12-31-17)10-16(13)21(22)14-8-19(27-2)23(29-4)20(9-14)28-3/h7-10,15,21-22,25H,5-6,11-12H2,1-4H3
InChIKeySQYPMSKDGBNYRU-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.92
Rot. Bonds7

About ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate

ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate (PubChem CID 85323413) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
PubChem CID85323413
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Nameethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)C1C(CO)Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C24H28O8/c1-5-30-24(26)22-15(11-25)6-13-7-17-18(32-12-31-17)10-16(13)21(22)14-8-19(27-2)23(29-4)20(9-14)28-3/h7-10,15,21-22,25H,5-6,11-12H2,1-4H3
InChIKeySQYPMSKDGBNYRU-UHFFFAOYSA-N
XLogP2.92
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate (CID 85323413) is ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate is CCOC(=O)C1C(CO)Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3.
What is the InChIKey of ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
The InChIKey is SQYPMSKDGBNYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O8/c1-5-30-24(26)22-15(11-25)6-13-7-17-18(32-12-31-17)10-16(13)21(22)14-8-19(27-2)23(29-4)20(9-14)28-3/h7-10,15,21-22,25H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 85323413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).