9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione

C17H22O3 — CID 20609588

IUPAC9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione
SMILESCC1C(C)C2CC1C1C3CC(C21)C1(CC(=O)OC1=O)C3
InChIInChI=1S/C17H22O3/c1-7-8(2)11-4-10(7)14-9-3-12(15(11)14)17(5-9)6-13(18)20-16(17)19/h7-12,14-15H,3-6H2,1-2H3
InChIKeyFHSSCWIBLVFITK-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.64
Rot. Bonds

About 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione

9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione (PubChem CID 20609588) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione.

Molecular Properties

Compound Name9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione
PubChem CID20609588
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione
SMILESCC1C(C)C2CC1C1C3CC(C21)C1(CC(=O)OC1=O)C3
InChIInChI=1S/C17H22O3/c1-7-8(2)11-4-10(7)14-9-3-12(15(11)14)17(5-9)6-13(18)20-16(17)19/h7-12,14-15H,3-6H2,1-2H3
InChIKeyFHSSCWIBLVFITK-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione with MolForge

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Related Compounds

Tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20743950
Tert-butyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20826543
Tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 21053480
Methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57959347
CID 58699663
CID 58699663
CID 58699665
CID 58699665
CID 58699738
CID 58699738
Decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58820941
Methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58823627
[5,5,5-Trifluoro-4-methyl-4-(trifluoromethyl)pentyl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58861678
Butyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 68195533
2-Methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90755565

Frequently Asked Questions

What is the IUPAC name of 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione?
The IUPAC name of 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione (CID 20609588) is 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione.
What is the SMILES notation for 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione?
The canonical SMILES for 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione is CC1C(C)C2CC1C1C3CC(C21)C1(CC(=O)OC1=O)C3.
What is the InChIKey of 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione?
The InChIKey is FHSSCWIBLVFITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-7-8(2)11-4-10(7)14-9-3-12(15(11)14)17(5-9)6-13(18)20-16(17)19/h7-12,14-15H,3-6H2,1-2H3.
What are the key properties of 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione?
9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9',10'-dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione is sourced from PubChem (CID 20609588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).