methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate

C11H14O4 — CID 102264119

IUPACmethyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H]2CCOC(=O)[C@H]21
InChIInChI=1S/C11H14O4/c1-14-10(12)8-4-2-3-7-5-6-15-11(13)9(7)8/h2-3,7-9H,4-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyYFGBSDSBLOGQLX-IWSPIJDZSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds1

About methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate

methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate (PubChem CID 102264119) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
PubChem CID102264119
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H]2CCOC(=O)[C@H]21
InChIInChI=1S/C11H14O4/c1-14-10(12)8-4-2-3-7-5-6-15-11(13)9(7)8/h2-3,7-9H,4-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyYFGBSDSBLOGQLX-IWSPIJDZSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
The IUPAC name of methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate (CID 102264119) is methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate.
What is the SMILES notation for methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
The canonical SMILES for methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate is COC(=O)[C@@H]1CC=C[C@@H]2CCOC(=O)[C@H]21.
What is the InChIKey of methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
The InChIKey is YFGBSDSBLOGQLX-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10(12)8-4-2-3-7-5-6-15-11(13)9(7)8/h2-3,7-9H,4-6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate is sourced from PubChem (CID 102264119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).