methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate

C14H16O4 — CID 10955890

IUPACmethyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@@H]3C=CC[C@@H]3[C@H]1C21OCCO1
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/t8-,9+,11-,12-/m1/s1
InChIKeyLOBDXSSFWVRJJX-RBLKWDMZSA-N
MW248.28 g/mol
LogP1.28
Rot. Bonds1

About methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate

methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate (PubChem CID 10955890) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
PubChem CID10955890
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@@H]3C=CC[C@@H]3[C@H]1C21OCCO1
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/t8-,9+,11-,12-/m1/s1
InChIKeyLOBDXSSFWVRJJX-RBLKWDMZSA-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'}

Analyze methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 22815816
5-[(1R)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 56627976
5-Cyclopent-2-en-1-yloxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 70564349
5-Cyclopent-2-en-1-yloxy-4-oxatricyclo[5.2.1.02,6]dec-1-en-3-one
CID 141540056
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
4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
CID 163872952
ethyl (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carboxylate
CID 10015560
ethyl (1R,2S,6R,7S,10R)-10-hydroxytricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
CID 11138640
methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 11150914
methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 11747876
dimethyl (1'R,4'R,6'R)-6'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
CID 14965907
Methyl spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate
CID 85344972

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
The IUPAC name of methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate (CID 10955890) is methyl (1'S,2'R,6'S,7'R)-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 (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
The canonical SMILES for methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate is COC(=O)C1=C[C@@H]2[C@@H]3C=CC[C@@H]3[C@H]1C21OCCO1.
What is the InChIKey of methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
The InChIKey is LOBDXSSFWVRJJX-RBLKWDMZSA-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/t8-,9+,11-,12-/m1/s1.
What are the key properties of methyl (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate?
methyl (1'S,2'R,6'S,7'R)-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 (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-3,8-diene]-8'-carboxylate is sourced from PubChem (CID 10955890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).