methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate

C15H22O5 — CID 101349377

IUPACmethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C15H22O5/c1-14(2)7-19-15(20-8-14)5-9-4-11(16)12(10(9)6-15)13(17)18-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12?/m1/s1
InChIKeyGROPDCSDJHHSGG-WFCWDVHWSA-N
MW282.34 g/mol
LogP1.54
Rot. Bonds1

About methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate

methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (PubChem CID 101349377) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
PubChem CID101349377
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C15H22O5/c1-14(2)7-19-15(20-8-14)5-9-4-11(16)12(10(9)6-15)13(17)18-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12?/m1/s1
InChIKeyGROPDCSDJHHSGG-WFCWDVHWSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The IUPAC name of methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (CID 101349377) is methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is COC(=O)C1C(=O)C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.
What is the InChIKey of methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The InChIKey is GROPDCSDJHHSGG-WFCWDVHWSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2)7-19-15(20-8-14)5-9-4-11(16)12(10(9)6-15)13(17)18-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12?/m1/s1.
What are the key properties of methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is sourced from PubChem (CID 101349377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).