ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate

C17H26O4 — CID 53474807

IUPACethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
SMILESC=C1C(C)(C)CC[C@H]2OC(C)(C)CC(=O)[C@@]12C(=O)OCC
InChIInChI=1S/C17H26O4/c1-7-20-14(19)17-11(2)15(3,4)9-8-13(17)21-16(5,6)10-12(17)18/h13H,2,7-10H2,1,3-6H3/t13-,17+/m1/s1
InChIKeyMVPUUSIWNHFLLW-DYVFJYSZSA-N
MW294.39 g/mol
LogP3.05
Rot. Bonds2

About ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate

ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 53474807) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID53474807
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
SMILESC=C1C(C)(C)CC[C@H]2OC(C)(C)CC(=O)[C@@]12C(=O)OCC
InChIInChI=1S/C17H26O4/c1-7-20-14(19)17-11(2)15(3,4)9-8-13(17)21-16(5,6)10-12(17)18/h13H,2,7-10H2,1,3-6H3/t13-,17+/m1/s1
InChIKeyMVPUUSIWNHFLLW-DYVFJYSZSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 53474808
2-trimethylsilylethyl (4aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 134843981
ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 24787748
(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione
CID 102038240

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate (CID 53474807) is ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate is C=C1C(C)(C)CC[C@H]2OC(C)(C)CC(=O)[C@@]12C(=O)OCC.
What is the InChIKey of ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is MVPUUSIWNHFLLW-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-20-14(19)17-11(2)15(3,4)9-8-13(17)21-16(5,6)10-12(17)18/h13H,2,7-10H2,1,3-6H3/t13-,17+/m1/s1.
What are the key properties of ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 53474807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).