ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate

C13H20O4 — CID 86690105

IUPACethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate
SMILESCCOC(=O)C1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C13H20O4/c1-2-15-12(14)9-5-10-7-13(8-11(10)6-9)16-3-4-17-13/h9-11H,2-8H2,1H3
InChIKeyRPFFYIFCNAZJDQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds2

About ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate

ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate (PubChem CID 86690105) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate.

Molecular Properties

Compound Nameethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate
PubChem CID86690105
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate
SMILESCCOC(=O)C1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C13H20O4/c1-2-15-12(14)9-5-10-7-13(8-11(10)6-9)16-3-4-17-13/h9-11H,2-8H2,1H3
InChIKeyRPFFYIFCNAZJDQ-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate?
The IUPAC name of ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate (CID 86690105) is ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate.
What is the SMILES notation for ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate?
The canonical SMILES for ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate is CCOC(=O)C1CC2CC3(CC2C1)OCCO3.
What is the InChIKey of ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate?
The InChIKey is RPFFYIFCNAZJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)9-5-10-7-13(8-11(10)6-9)16-3-4-17-13/h9-11H,2-8H2,1H3.
What are the key properties of ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate?
ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carboxylate is sourced from PubChem (CID 86690105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).