spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H22O4 — CID 146201303

IUPACspiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1=CC2CC1C1(COCO1)C2)C1CC2C=CC1C2
InChIInChI=1S/C18H22O4/c19-17(15-5-11-1-2-13(15)3-11)21-8-14-4-12-6-16(14)18(7-12)9-20-10-22-18/h1-2,4,11-13,15-16H,3,5-10H2
InChIKeyDUKFRWOEVSIROO-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.45
Rot. Bonds3

About spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 146201303) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID146201303
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namespiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1=CC2CC1C1(COCO1)C2)C1CC2C=CC1C2
InChIInChI=1S/C18H22O4/c19-17(15-5-11-1-2-13(15)3-11)21-8-14-4-12-6-16(14)18(7-12)9-20-10-22-18/h1-2,4,11-13,15-16H,3,5-10H2
InChIKeyDUKFRWOEVSIROO-UHFFFAOYSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 146201303) is spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC1=CC2CC1C1(COCO1)C2)C1CC2C=CC1C2.
What is the InChIKey of spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DUKFRWOEVSIROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c19-17(15-5-11-1-2-13(15)3-11)21-8-14-4-12-6-16(14)18(7-12)9-20-10-22-18/h1-2,4,11-13,15-16H,3,5-10H2.
What are the key properties of spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-4,6'-bicyclo[2.2.1]hept-2-ene]-2'-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 146201303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).