5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate

C18H23NO6 — CID 5255538

IUPAC5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
SMILESCOC(=O)C1CC2OC(C)(C)OCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-18(2)24-11-14-15(25-18)9-13(16(20)22-3)19(14)17(21)23-10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3
InChIKeyQRRZKJNNQQMCMV-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.09
Rot. Bonds3

About 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate

5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate (PubChem CID 5255538) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
PubChem CID5255538
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
SMILESCOC(=O)C1CC2OC(C)(C)OCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-18(2)24-11-14-15(25-18)9-13(16(20)22-3)19(14)17(21)23-10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3
InChIKeyQRRZKJNNQQMCMV-UHFFFAOYSA-N
XLogP2.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
The IUPAC name of 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate (CID 5255538) is 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
The canonical SMILES for 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate is COC(=O)C1CC2OC(C)(C)OCC2N1C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
The InChIKey is QRRZKJNNQQMCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2)24-11-14-15(25-18)9-13(16(20)22-3)19(14)17(21)23-10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3.
What are the key properties of 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate?
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate is sourced from PubChem (CID 5255538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).