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

C18H26O5 — CID 25131454

IUPACmethyl (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
SMILESC=CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C18H26O5/c1-5-6-18(15(20)21-4)13-9-17(8-12(13)7-14(18)19)22-10-16(2,3)11-23-17/h5,12-13H,1,6-11H2,2-4H3/t12-,13+,18+/m0/s1
InChIKeyUWUOZXRWOLNOCN-VEVIJQCQSA-N
MW322.40 g/mol
LogP2.49
Rot. Bonds3

About 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

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 (PubChem CID 25131454) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID25131454
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (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
SMILESC=CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C18H26O5/c1-5-6-18(15(20)21-4)13-9-17(8-12(13)7-14(18)19)22-10-16(2,3)11-23-17/h5,12-13H,1,6-11H2,2-4H3/t12-,13+,18+/m0/s1
InChIKeyUWUOZXRWOLNOCN-VEVIJQCQSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.49
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'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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=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)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The InChIKey is UWUOZXRWOLNOCN-VEVIJQCQSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-6-18(15(20)21-4)13-9-17(8-12(13)7-14(18)19)22-10-16(2,3)11-23-17/h5,12-13H,1,6-11H2,2-4H3/t12-,13+,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 322.40 g/mol, XLogP of 2.49, 3 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)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is sourced from PubChem (CID 25131454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).