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

C16H22O6 — CID 53387209

IUPACethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(C)[C@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21
InChIInChI=1S/C16H22O6/c1-4-19-15(17)10-6-5-8(2)12-13(10)16(18)22-11-7-20-9(3)21-14(11)12/h5,9-14H,4,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyCOSZKKWDKGQNED-UCKQBZRPSA-N
MW310.35 g/mol
LogP1.43
Rot. Bonds2

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

ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate (PubChem CID 53387209) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
PubChem CID53387209
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nameethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(C)[C@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21
InChIInChI=1S/C16H22O6/c1-4-19-15(17)10-6-5-8(2)12-13(10)16(18)22-11-7-20-9(3)21-14(11)12/h5,9-14H,4,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyCOSZKKWDKGQNED-UCKQBZRPSA-N
XLogP1.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The IUPAC name of ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate (CID 53387209) is ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate.
What is the SMILES notation for ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The canonical SMILES for ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate is CCOC(=O)[C@@H]1CC=C(C)[C@H]2[C@@H]3O[C@H](C)OC[C@H]3OC(=O)[C@H]21.
What is the InChIKey of ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The InChIKey is COSZKKWDKGQNED-UCKQBZRPSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-19-15(17)10-6-5-8(2)12-13(10)16(18)22-11-7-20-9(3)21-14(11)12/h5,9-14H,4,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-/m1/s1.
What are the key properties of ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4aR,6aR,7R,10aS,10bS)-2,10-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate is sourced from PubChem (CID 53387209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).