methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate

C13H16O5 — CID 10944887

IUPACmethyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate
SMILESCOC(=O)C12CC(=O)C=C1CCC1(C2)OCCO1
InChIInChI=1S/C13H16O5/c1-16-11(15)12-7-10(14)6-9(12)2-3-13(8-12)17-4-5-18-13/h6H,2-5,7-8H2,1H3
InChIKeyOELOJXXRSOLXKG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds1

About methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate

methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate (PubChem CID 10944887) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate.

Molecular Properties

Compound Namemethyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate
PubChem CID10944887
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate
SMILESCOC(=O)C12CC(=O)C=C1CCC1(C2)OCCO1
InChIInChI=1S/C13H16O5/c1-16-11(15)12-7-10(14)6-9(12)2-3-13(8-12)17-4-5-18-13/h6H,2-5,7-8H2,1H3
InChIKeyOELOJXXRSOLXKG-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate?
The IUPAC name of methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate (CID 10944887) is methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate.
What is the SMILES notation for methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate?
The canonical SMILES for methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate is COC(=O)C12CC(=O)C=C1CCC1(C2)OCCO1.
What is the InChIKey of methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate?
The InChIKey is OELOJXXRSOLXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11(15)12-7-10(14)6-9(12)2-3-13(8-12)17-4-5-18-13/h6H,2-5,7-8H2,1H3.
What are the key properties of methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate?
methyl 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-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 2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydroindene]-3'a-carboxylate is sourced from PubChem (CID 10944887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).