diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate

C18H24O8 — CID 53387206

IUPACdiethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C[C@@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21
InChIInChI=1S/C18H24O8/c1-4-22-16(20)18(17(21)23-5-2)8-6-7-11-13(18)15(19)26-12-9-24-10(3)25-14(11)12/h6-7,10-14H,4-5,8-9H2,1-3H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeyCSFONNWQLIIDNI-BJJPWKGXSA-N
MW368.38 g/mol
LogP0.98
Rot. Bonds4

About diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate

diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate (PubChem CID 53387206) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate
PubChem CID53387206
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Namediethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C[C@@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21
InChIInChI=1S/C18H24O8/c1-4-22-16(20)18(17(21)23-5-2)8-6-7-11-13(18)15(19)26-12-9-24-10(3)25-14(11)12/h6-7,10-14H,4-5,8-9H2,1-3H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeyCSFONNWQLIIDNI-BJJPWKGXSA-N
XLogP0.98
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate?
The IUPAC name of diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate (CID 53387206) is diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate.
What is the SMILES notation for diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate?
The canonical SMILES for diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C[C@@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21.
What is the InChIKey of diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate?
The InChIKey is CSFONNWQLIIDNI-BJJPWKGXSA-N. The full InChI is InChI=1S/C18H24O8/c1-4-22-16(20)18(17(21)23-5-2)8-6-7-11-13(18)15(19)26-12-9-24-10(3)25-14(11)12/h6-7,10-14H,4-5,8-9H2,1-3H3/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate?
diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate has a molecular weight of 368.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4aR,6aR,10aS,10bS)-2-methyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7,7-dicarboxylate is sourced from PubChem (CID 53387206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).