methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate

C25H27NO7 — CID 25033976

IUPACmethyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C25H27NO7/c1-24-20(13-21(27)33-24)22(28)26(14-17-9-11-19(30-2)12-10-17)25(24,23(29)31-3)16-32-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3/t20-,24-,25-/m0/s1
InChIKeyOCWNTPGBLJQWHI-OPXMRZJTSA-N
MW453.49 g/mol
LogP2.49
Rot. Bonds8

About methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate

methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate (PubChem CID 25033976) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
PubChem CID25033976
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namemethyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C25H27NO7/c1-24-20(13-21(27)33-24)22(28)26(14-17-9-11-19(30-2)12-10-17)25(24,23(29)31-3)16-32-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3/t20-,24-,25-/m0/s1
InChIKeyOCWNTPGBLJQWHI-OPXMRZJTSA-N
XLogP2.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate with MolForge

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Related Compounds

Methyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 648660
Ethyl 2-[6-[(2-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307290
3-Allyl-7-methyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 647268
3-Cyclopropyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 654448
2-Methylpropyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5141879
(3aS,6R,7aR)-propyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389853
2-[1-(4-Methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 655812
4-Oxo-3-prop-2-ynyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 651750
3-Allyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 653332
3-[(4-Methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5307489
(3aS,6R,7aR)-ethyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389700
(3aS,6R,7aR)-butyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389831

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate (CID 25033976) is methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate is COC(=O)[C@]1(COCc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C.
What is the InChIKey of methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The InChIKey is OCWNTPGBLJQWHI-OPXMRZJTSA-N. The full InChI is InChI=1S/C25H27NO7/c1-24-20(13-21(27)33-24)22(28)26(14-17-9-11-19(30-2)12-10-17)25(24,23(29)31-3)16-32-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3/t20-,24-,25-/m0/s1.
What are the key properties of methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 25033976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).