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

C18H19NO7 — CID 25033978

IUPACmethyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(C=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C18H19NO7/c1-17-13(8-14(21)26-17)15(22)19(18(17,10-20)16(23)25-3)9-11-4-6-12(24-2)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t13-,17-,18-/m0/s1
InChIKeyBMGMKWWVBXOCIE-KKXDTOCCSA-N
MW361.35 g/mol
LogP0.47
Rot. Bonds5

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

methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate (PubChem CID 25033978) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
PubChem CID25033978
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namemethyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(C=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C18H19NO7/c1-17-13(8-14(21)26-17)15(22)19(18(17,10-20)16(23)25-3)9-11-4-6-12(24-2)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t13-,17-,18-/m0/s1
InChIKeyBMGMKWWVBXOCIE-KKXDTOCCSA-N
XLogP0.47
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-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
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
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
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
3-(2-Methoxy-ethyl)-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 650143
(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
CID 23757311
Ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 6621920

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate (CID 25033978) is methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate is COC(=O)[C@]1(C=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC(=O)O[C@@]21C.
What is the InChIKey of methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
The InChIKey is BMGMKWWVBXOCIE-KKXDTOCCSA-N. The full InChI is InChI=1S/C18H19NO7/c1-17-13(8-14(21)26-17)15(22)19(18(17,10-20)16(23)25-3)9-11-4-6-12(24-2)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t13-,17-,18-/m0/s1.
What are the key properties of methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate?
methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 25033978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).