methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate

C14H16O4 — CID 85344972

IUPACmethyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
SMILESCOC(=O)C1=CC2C3C=CCC3C1C21OCCO1
InChIInChI=1S/C14H16O4/c1-16-13(15)10-7-11-8-3-2-4-9(8)12(10)14(11)17-5-6-18-14/h2-3,7-9,11-12H,4-6H2,1H3
InChIKeyLOBDXSSFWVRJJX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.28
Rot. Bonds1

About methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate

methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate (PubChem CID 85344972) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate.

Molecular Properties

Compound Namemethyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
PubChem CID85344972
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
SMILESCOC(=O)C1=CC2C3C=CCC3C1C21OCCO1
InChIInChI=1S/C14H16O4/c1-16-13(15)10-7-11-8-3-2-4-9(8)12(10)14(11)17-5-6-18-14/h2-3,7-9,11-12H,4-6H2,1H3
InChIKeyLOBDXSSFWVRJJX-UHFFFAOYSA-N
XLogP1.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.28
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 methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
The IUPAC name of methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate (CID 85344972) is methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate.
What is the SMILES notation for methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
The canonical SMILES for methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate is COC(=O)C1=CC2C3C=CCC3C1C21OCCO1.
What is the InChIKey of methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
The InChIKey is LOBDXSSFWVRJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-16-13(15)10-7-11-8-3-2-4-9(8)12(10)14(11)17-5-6-18-14/h2-3,7-9,11-12H,4-6H2,1H3.
What are the key properties of methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate is sourced from PubChem (CID 85344972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).