diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate

C20H27NO6 — CID 132918827

IUPACdiethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CCCO[C@@H]2N1c1ccc(OC)cc1
InChIInChI=1S/C20H27NO6/c1-4-25-18(22)20(19(23)26-5-2)13-14-7-6-12-27-17(14)21(20)15-8-10-16(24-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyVQGOMFOVDIWGKM-YOEHRIQHSA-N
MW377.44 g/mol
LogP2.52
Rot. Bonds6

About diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate

diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate (PubChem CID 132918827) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate
PubChem CID132918827
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namediethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CCCO[C@@H]2N1c1ccc(OC)cc1
InChIInChI=1S/C20H27NO6/c1-4-25-18(22)20(19(23)26-5-2)13-14-7-6-12-27-17(14)21(20)15-8-10-16(24-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyVQGOMFOVDIWGKM-YOEHRIQHSA-N
XLogP2.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate?
The IUPAC name of diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate (CID 132918827) is diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate.
What is the SMILES notation for diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate?
The canonical SMILES for diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2CCCO[C@@H]2N1c1ccc(OC)cc1.
What is the InChIKey of diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate?
The InChIKey is VQGOMFOVDIWGKM-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H27NO6/c1-4-25-18(22)20(19(23)26-5-2)13-14-7-6-12-27-17(14)21(20)15-8-10-16(24-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate?
diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate is sourced from PubChem (CID 132918827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).