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

C22H30O5 — CID 11485630

IUPACmethyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CC[C@H]1C(=O)[C@](CC#CC)(C(=O)OC)[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C22H30O5/c1-6-8-10-22(19(24)25-5)17-12-21(26-13-20(3,4)14-27-21)11-16(17)15(9-7-2)18(22)23/h7,15-17H,2,9-14H2,1,3-5H3/t15-,16-,17-,22-/m1/s1
InChIKeyBIJVCANJWXWKNM-PEOGOYOCSA-N
MW374.48 g/mol
LogP3.13
Rot. Bonds4

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

methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (PubChem CID 11485630) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
PubChem CID11485630
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CC[C@H]1C(=O)[C@](CC#CC)(C(=O)OC)[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C22H30O5/c1-6-8-10-22(19(24)25-5)17-12-21(26-13-20(3,4)14-27-21)11-16(17)15(9-7-2)18(22)23/h7,15-17H,2,9-14H2,1,3-5H3/t15-,16-,17-,22-/m1/s1
InChIKeyBIJVCANJWXWKNM-PEOGOYOCSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10427248
methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate
CID 11211143
methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
CID 11314823
methyl (1'R,3'R,3'aS,6'aR)-5,5-dimethyl-2'-oxo-1',3'-bis(prop-2-enyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 12157726
methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131126
methyl (1'S,3'S,3'aR,6'aS)-1'-(2-chloroprop-2-enyl)-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131127
methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131128
methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
CID 25131453
methyl (1'R,3'aS,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131454
methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131455
methyl (1'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131456

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (CID 11485630) is methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is C=CC[C@H]1C(=O)[C@](CC#CC)(C(=O)OC)[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The InChIKey is BIJVCANJWXWKNM-PEOGOYOCSA-N. The full InChI is InChI=1S/C22H30O5/c1-6-8-10-22(19(24)25-5)17-12-21(26-13-20(3,4)14-27-21)11-16(17)15(9-7-2)18(22)23/h7,15-17H,2,9-14H2,1,3-5H3/t15-,16-,17-,22-/m1/s1.
What are the key properties of methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is sourced from PubChem (CID 11485630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).