ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate

C12H16O4 — CID 134856362

IUPACethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C[C@H]2COCC[C@H]12
InChIInChI=1S/C12H16O4/c1-2-16-12(14)11-9-5-6-15-7-8(9)3-4-10(11)13/h3-4,8-9,11H,2,5-7H2,1H3/t8-,9-,11+/m0/s1
InChIKeyHQEGIHGKHBUTER-ATZCPNFKSA-N
MW224.26 g/mol
LogP0.96
Rot. Bonds2

About ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate

ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate (PubChem CID 134856362) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate
PubChem CID134856362
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C[C@H]2COCC[C@H]12
InChIInChI=1S/C12H16O4/c1-2-16-12(14)11-9-5-6-15-7-8(9)3-4-10(11)13/h3-4,8-9,11H,2,5-7H2,1H3/t8-,9-,11+/m0/s1
InChIKeyHQEGIHGKHBUTER-ATZCPNFKSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate?
The IUPAC name of ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate (CID 134856362) is ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate.
What is the SMILES notation for ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate?
The canonical SMILES for ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate is CCOC(=O)[C@H]1C(=O)C=C[C@H]2COCC[C@H]12.
What is the InChIKey of ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate?
The InChIKey is HQEGIHGKHBUTER-ATZCPNFKSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-16-12(14)11-9-5-6-15-7-8(9)3-4-10(11)13/h3-4,8-9,11H,2,5-7H2,1H3/t8-,9-,11+/m0/s1.
What are the key properties of ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate?
ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5R,8aR)-6-oxo-1,3,4,4a,5,8a-hexahydroisochromene-5-carboxylate is sourced from PubChem (CID 134856362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).