methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate

C13H16O5 — CID 559924

IUPACmethyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate
SMILESCOC(=O)C1CC2=C(CC3(CC2)OCCO3)C1=O
InChIInChI=1S/C13H16O5/c1-16-12(15)9-6-8-2-3-13(17-4-5-18-13)7-10(8)11(9)14/h9H,2-7H2,1H3
InChIKeyPPYRWPSONSNVMA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds1

About methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate

methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate (PubChem CID 559924) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate
PubChem CID559924
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate
SMILESCOC(=O)C1CC2=C(CC3(CC2)OCCO3)C1=O
InChIInChI=1S/C13H16O5/c1-16-12(15)9-6-8-2-3-13(17-4-5-18-13)7-10(8)11(9)14/h9H,2-7H2,1H3
InChIKeyPPYRWPSONSNVMA-UHFFFAOYSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
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 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate?
The IUPAC name of methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate (CID 559924) is methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate.
What is the SMILES notation for methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate?
The canonical SMILES for methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate is COC(=O)C1CC2=C(CC3(CC2)OCCO3)C1=O.
What is the InChIKey of methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate?
The InChIKey is PPYRWPSONSNVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12(15)9-6-8-2-3-13(17-4-5-18-13)7-10(8)11(9)14/h9H,2-7H2,1H3.
What are the key properties of methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate?
methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3'-oxospiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-2'-carboxylate is sourced from PubChem (CID 559924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).