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

C19H26O5 — CID 25131456

IUPACmethyl (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
SMILESCC#CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C19H26O5/c1-5-6-7-19(16(21)22-4)14-10-18(9-13(14)8-15(19)20)23-11-17(2,3)12-24-18/h13-14H,7-12H2,1-4H3/t13-,14+,19+/m0/s1
InChIKeyNPALWSMJCQXQOM-IQUTYRLHSA-N
MW334.41 g/mol
LogP2.33
Rot. Bonds2

About 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

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 (PubChem CID 25131456) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID25131456
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namemethyl (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
SMILESCC#CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C19H26O5/c1-5-6-7-19(16(21)22-4)14-10-18(9-13(14)8-15(19)20)23-11-17(2,3)12-24-18/h13-14H,7-12H2,1-4H3/t13-,14+,19+/m0/s1
InChIKeyNPALWSMJCQXQOM-IQUTYRLHSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3.
What is the InChIKey of 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?
The InChIKey is NPALWSMJCQXQOM-IQUTYRLHSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-6-7-19(16(21)22-4)14-10-18(9-13(14)8-15(19)20)23-11-17(2,3)12-24-18/h13-14H,7-12H2,1-4H3/t13-,14+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 334.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25131456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).