dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate

C18H26O6 — CID 102509091

IUPACdimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate
SMILESC=C1[C@H]2CCC[C@H]2C(C(=O)OC)(C(=O)OC)C12OCC(C)(C)CO2
InChIInChI=1S/C18H26O6/c1-11-12-7-6-8-13(12)17(14(19)21-4,15(20)22-5)18(11)23-9-16(2,3)10-24-18/h12-13H,1,6-10H2,2-5H3/t12-,13-/m1/s1
InChIKeySGWRCWRHOUQBGA-CHWSQXEVSA-N
MW338.40 g/mol
LogP2.07
Rot. Bonds2

About dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate

dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate (PubChem CID 102509091) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate
PubChem CID102509091
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namedimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate
SMILESC=C1[C@H]2CCC[C@H]2C(C(=O)OC)(C(=O)OC)C12OCC(C)(C)CO2
InChIInChI=1S/C18H26O6/c1-11-12-7-6-8-13(12)17(14(19)21-4,15(20)22-5)18(11)23-9-16(2,3)10-24-18/h12-13H,1,6-10H2,2-5H3/t12-,13-/m1/s1
InChIKeySGWRCWRHOUQBGA-CHWSQXEVSA-N
XLogP2.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate?
The IUPAC name of dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate (CID 102509091) is dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate.
What is the SMILES notation for dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate?
The canonical SMILES for dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate is C=C1[C@H]2CCC[C@H]2C(C(=O)OC)(C(=O)OC)C12OCC(C)(C)CO2.
What is the InChIKey of dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate?
The InChIKey is SGWRCWRHOUQBGA-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H26O6/c1-11-12-7-6-8-13(12)17(14(19)21-4,15(20)22-5)18(11)23-9-16(2,3)10-24-18/h12-13H,1,6-10H2,2-5H3/t12-,13-/m1/s1.
What are the key properties of dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate?
dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3'aS,6'aR)-5,5-dimethyl-3'-methylidenespiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-3aH-pentalene]-1',1'-dicarboxylate is sourced from PubChem (CID 102509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).