ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate

C16H24O4 — CID 24787748

IUPACethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate
SMILESC=C1CCC[C@@H]2O[C@H](C(C)C)CC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-19-15(18)16-11(4)7-6-8-14(16)20-12(10(2)3)9-13(16)17/h10,12,14H,4-9H2,1-3H3/t12-,14-,16+/m0/s1
InChIKeyWFNKNVSGWVBZKB-DUVNUKRYSA-N
MW280.36 g/mol
LogP2.66
Rot. Bonds3

About ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate

ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate (PubChem CID 24787748) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate
PubChem CID24787748
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate
SMILESC=C1CCC[C@@H]2O[C@H](C(C)C)CC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-19-15(18)16-11(4)7-6-8-14(16)20-12(10(2)3)9-13(16)17/h10,12,14H,4-9H2,1-3H3/t12-,14-,16+/m0/s1
InChIKeyWFNKNVSGWVBZKB-DUVNUKRYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.66
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'}

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Related Compounds

ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 11402162
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
methyl (2'R,8'aS)-5,5,8'a-trimethyl-3'-oxospiro[1,3-dioxane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carboxylate
CID 10448808
ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 53474807
ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
CID 57338472
ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338511
ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338512
ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
CID 57338516
ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338517
ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338518
ethyl (2R,3R,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
CID 57338562

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate (CID 24787748) is ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate is C=C1CCC[C@@H]2O[C@H](C(C)C)CC(=O)[C@]12C(=O)OCC.
What is the InChIKey of ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate?
The InChIKey is WFNKNVSGWVBZKB-DUVNUKRYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-15(18)16-11(4)7-6-8-14(16)20-12(10(2)3)9-13(16)17/h10,12,14H,4-9H2,1-3H3/t12-,14-,16+/m0/s1.
What are the key properties of ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate?
ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate is sourced from PubChem (CID 24787748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).