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

C25H27NO8 — CID 11397228

IUPACmethyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)[C@@H]1C(/C=N/CCO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C25H27NO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-26-5-6-27)23(22)25(28)32-4/h7-12,22-23,27H,5-6,13H2,1-4H3/b26-12+/t22-,23-/m1/s1
InChIKeyNIUYEPWZNKRDSI-NTQNSXHESA-N
MW469.49 g/mol
LogP2.82
Rot. Bonds8

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

methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (PubChem CID 11397228) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
PubChem CID11397228
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Namemethyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)[C@@H]1C(/C=N/CCO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C25H27NO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-26-5-6-27)23(22)25(28)32-4/h7-12,22-23,27H,5-6,13H2,1-4H3/b26-12+/t22-,23-/m1/s1
InChIKeyNIUYEPWZNKRDSI-NTQNSXHESA-N
XLogP2.82
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 45484270
[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10765558
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(5R,6S,7R,8R)-N-ethyl-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxamide
CID 45484287
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate
CID 100995057
[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 71460204
2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol
CID 95907665
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413

Frequently Asked Questions

What is the IUPAC name of methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The IUPAC name of methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (CID 11397228) is methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is COC(=O)[C@@H]1C(/C=N/CCO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3.
What is the InChIKey of methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The InChIKey is NIUYEPWZNKRDSI-NTQNSXHESA-N. The full InChI is InChI=1S/C25H27NO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-26-5-6-27)23(22)25(28)32-4/h7-12,22-23,27H,5-6,13H2,1-4H3/b26-12+/t22-,23-/m1/s1.
What are the key properties of methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 11397228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).