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

C21H30O5 — CID 12157726

IUPACmethyl (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
SMILESCC1(COC2(C[C@H]3[C@@H](C2)[C@@](C(=O)[C@@H]3CC=C)(CC=C)C(=O)OC)OC1)C
InChIInChI=1S/C21H30O5/c1-6-8-14-15-10-20(25-12-19(3,4)13-26-20)11-16(15)21(9-7-2,17(14)22)18(23)24-5/h6-7,14-16H,1-2,8-13H2,3-5H3/t14-,15-,16-,21-/m1/s1
InChIKeyHKCAUJQNRGWWFS-WSOZGMELSA-N
MW362.50 g/mol
LogP3.50
Rot. Bonds6

About 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

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 (PubChem CID 12157726) has the molecular formula C21H30O5 and a molecular weight of 362.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID12157726
Molecular FormulaC21H30O5
Molecular Weight362.50 g/mol
Exact Mass362.21
IUPAC Namemethyl (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
SMILESCC1(COC2(C[C@H]3[C@@H](C2)[C@@](C(=O)[C@@H]3CC=C)(CC=C)C(=O)OC)OC1)C
InChIInChI=1S/C21H30O5/c1-6-8-14-15-10-20(25-12-19(3,4)13-26-20)11-16(15)21(9-7-2,17(14)22)18(23)24-5/h6-7,14-16H,1-2,8-13H2,3-5H3/t14-,15-,16-,21-/m1/s1
InChIKeyHKCAUJQNRGWWFS-WSOZGMELSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity612

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.50
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(COC2(C[C@H]3[C@@H](C2)[C@@](C(=O)[C@@H]3CC=C)(CC=C)C(=O)OC)OC1)C.
What is the InChIKey of 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?
The InChIKey is HKCAUJQNRGWWFS-WSOZGMELSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-8-14-15-10-20(25-12-19(3,4)13-26-20)11-16(15)21(9-7-2,17(14)22)18(23)24-5/h6-7,14-16H,1-2,8-13H2,3-5H3/t14-,15-,16-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.50 g/mol, XLogP of 3.50, 6 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)-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 is sourced from PubChem (CID 12157726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).