prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

C25H24O8 — CID 45484236

IUPACprop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESC=CCOC(=O)[C@@H]1C(C=O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C25H24O8/c1-5-6-31-25(27)23-16(12-26)7-14-8-18-19(33-13-32-18)11-17(14)22(23)15-9-20(28-2)24(30-4)21(10-15)29-3/h5,7-12,22-23H,1,6,13H2,2-4H3/t22-,23-/m1/s1
InChIKeyXLAXMGXLFFMTSA-DHIUTWEWSA-N
MW452.46 g/mol
LogP3.51
Rot. Bonds8

About prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (PubChem CID 45484236) has the molecular formula C25H24O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
PubChem CID45484236
Molecular FormulaC25H24O8
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Nameprop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESC=CCOC(=O)[C@@H]1C(C=O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C25H24O8/c1-5-6-31-25(27)23-16(12-26)7-14-8-18-19(33-13-32-18)11-17(14)22(23)15-9-20(28-2)24(30-4)21(10-15)29-3/h5,7-12,22-23H,1,6,13H2,2-4H3/t22-,23-/m1/s1
InChIKeyXLAXMGXLFFMTSA-DHIUTWEWSA-N
XLogP3.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The IUPAC name of prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (CID 45484236) is prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is C=CCOC(=O)[C@@H]1C(C=O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3.
What is the InChIKey of prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The InChIKey is XLAXMGXLFFMTSA-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H24O8/c1-5-6-31-25(27)23-16(12-26)7-14-8-18-19(33-13-32-18)11-17(14)22(23)15-9-20(28-2)24(30-4)21(10-15)29-3/h5,7-12,22-23H,1,6,13H2,2-4H3/t22-,23-/m1/s1.
What are the key properties of prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate has a molecular weight of 452.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 45484236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).