methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate

C15H22O5 — CID 11471578

IUPACmethyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC[C@]2(C)[C@@H]1CCCC21OCCO1
InChIInChI=1S/C15H22O5/c1-14-7-5-11(16)12(13(17)18-2)10(14)4-3-6-15(14)19-8-9-20-15/h10,12H,3-9H2,1-2H3/t10-,12-,14-/m1/s1
InChIKeyKBPIQZZVOJDKAJ-MPKXVKKWSA-N
MW282.34 g/mol
LogP1.69
Rot. Bonds1

About methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate

methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate (PubChem CID 11471578) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
PubChem CID11471578
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC[C@]2(C)[C@@H]1CCCC21OCCO1
InChIInChI=1S/C15H22O5/c1-14-7-5-11(16)12(13(17)18-2)10(14)4-3-6-15(14)19-8-9-20-15/h10,12H,3-9H2,1-2H3/t10-,12-,14-/m1/s1
InChIKeyKBPIQZZVOJDKAJ-MPKXVKKWSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate (CID 11471578) is methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate is COC(=O)[C@H]1C(=O)CC[C@]2(C)[C@@H]1CCCC21OCCO1.
What is the InChIKey of methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate?
The InChIKey is KBPIQZZVOJDKAJ-MPKXVKKWSA-N. The full InChI is InChI=1S/C15H22O5/c1-14-7-5-11(16)12(13(17)18-2)10(14)4-3-6-15(14)19-8-9-20-15/h10,12H,3-9H2,1-2H3/t10-,12-,14-/m1/s1.
What are the key properties of methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate?
methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 11471578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).