ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate

C19H28O5 — CID 25131457

IUPACethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)C(=O)C[C@@H]2[C@H]1CCC21OCC(C)(C)CO1
InChIInChI=1S/C19H28O5/c1-5-8-18(16(21)22-6-2)13-7-9-19(14(13)10-15(18)20)23-11-17(3,4)12-24-19/h5,13-14H,1,6-12H2,2-4H3/t13-,14-,18-/m1/s1
InChIKeyYQGKDQJUQTZCHN-HBUWYVDXSA-N
MW336.43 g/mol
LogP2.88
Rot. Bonds4

About ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate

ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (PubChem CID 25131457) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
PubChem CID25131457
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)C(=O)C[C@@H]2[C@H]1CCC21OCC(C)(C)CO1
InChIInChI=1S/C19H28O5/c1-5-8-18(16(21)22-6-2)13-7-9-19(14(13)10-15(18)20)23-11-17(3,4)12-24-19/h5,13-14H,1,6-12H2,2-4H3/t13-,14-,18-/m1/s1
InChIKeyYQGKDQJUQTZCHN-HBUWYVDXSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
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CID 11074660
cis-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
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cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
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ethyl (2S,3R)-5-oxo-2-propan-2-yl-2-prop-2-enyloxolane-3-carboxylate
CID 23260485
4,8,8-trimethyl-4-prop-2-enyl-6,10-dioxaspiro[4.5]decan-3-one
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ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 57341381
cis-ethyl (1R,2R)-2-methyl-5-oxo-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134967196
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
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CID 102361775

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The IUPAC name of ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (CID 25131457) is ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.
What is the SMILES notation for ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The canonical SMILES for ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is C=CC[C@]1(C(=O)OCC)C(=O)C[C@@H]2[C@H]1CCC21OCC(C)(C)CO1.
What is the InChIKey of ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The InChIKey is YQGKDQJUQTZCHN-HBUWYVDXSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-8-18(16(21)22-6-2)13-7-9-19(14(13)10-15(18)20)23-11-17(3,4)12-24-19/h5,13-14H,1,6-12H2,2-4H3/t13-,14-,18-/m1/s1.
What are the key properties of ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is sourced from PubChem (CID 25131457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).