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

C21H29ClO5 — CID 25131127

IUPACmethyl (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
SMILESC=CC[C@@H]1C(=O)[C@@](CC(=C)Cl)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C21H29ClO5/c1-6-7-14-15-9-20(26-11-19(3,4)12-27-20)10-16(15)21(17(14)23,8-13(2)22)18(24)25-5/h6,14-16H,1-2,7-12H2,3-5H3/t14-,15-,16-,21-/m0/s1
InChIKeyLTIHZDHVOIAIFU-OSAWLIQMSA-N
MW396.91 g/mol
LogP3.86
Rot. Bonds5

About 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

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 (PubChem CID 25131127) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID25131127
Molecular FormulaC21H29ClO5
Molecular Weight396.91 g/mol
Exact Mass396.17
IUPAC Namemethyl (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
SMILESC=CC[C@@H]1C(=O)[C@@](CC(=C)Cl)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C21H29ClO5/c1-6-7-14-15-9-20(26-11-19(3,4)12-27-20)10-16(15)21(17(14)23,8-13(2)22)18(24)25-5/h6,14-16H,1-2,7-12H2,3-5H3/t14-,15-,16-,21-/m0/s1
InChIKeyLTIHZDHVOIAIFU-OSAWLIQMSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 53.86
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'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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@@H]1C(=O)[C@@](CC(=C)Cl)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3.
What is the InChIKey of 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?
The InChIKey is LTIHZDHVOIAIFU-OSAWLIQMSA-N. The full InChI is InChI=1S/C21H29ClO5/c1-6-7-14-15-9-20(26-11-19(3,4)12-27-20)10-16(15)21(17(14)23,8-13(2)22)18(24)25-5/h6,14-16H,1-2,7-12H2,3-5H3/t14-,15-,16-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.91 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25131127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).