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

C15H20O6 — CID 53387208

IUPACmethyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
SMILESCOC(=O)[C@]1(C)CC=C[C@@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21
InChIInChI=1S/C15H20O6/c1-8-19-7-10-12(20-8)9-5-4-6-15(2,14(17)18-3)11(9)13(16)21-10/h4-5,8-12H,6-7H2,1-3H3/t8-,9+,10-,11+,12+,15-/m1/s1
InChIKeyNAGMUYLZMGBHLC-JLXBRODASA-N
MW296.32 g/mol
LogP1.04
Rot. Bonds1

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

methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate (PubChem CID 53387208) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
PubChem CID53387208
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
SMILESCOC(=O)[C@]1(C)CC=C[C@@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21
InChIInChI=1S/C15H20O6/c1-8-19-7-10-12(20-8)9-5-4-6-15(2,14(17)18-3)11(9)13(16)21-10/h4-5,8-12H,6-7H2,1-3H3/t8-,9+,10-,11+,12+,15-/m1/s1
InChIKeyNAGMUYLZMGBHLC-JLXBRODASA-N
XLogP1.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The IUPAC name of methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate (CID 53387208) is methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The canonical SMILES for methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate is COC(=O)[C@]1(C)CC=C[C@@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21.
What is the InChIKey of methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The InChIKey is NAGMUYLZMGBHLC-JLXBRODASA-N. The full InChI is InChI=1S/C15H20O6/c1-8-19-7-10-12(20-8)9-5-4-6-15(2,14(17)18-3)11(9)13(16)21-10/h4-5,8-12H,6-7H2,1-3H3/t8-,9+,10-,11+,12+,15-/m1/s1.
What are the key properties of methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aR,6aR,7R,10aS,10bS)-2,7-dimethyl-6-oxo-4,4a,6a,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate is sourced from PubChem (CID 53387208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).