tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate

C20H26O6 — CID 102200073

IUPACtert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate
SMILESCC1=CC(=O)O[C@@]12[C@@H]1CCCC[C@]13CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C20H26O6/c1-12-11-15(22)24-19(12)13-7-5-6-9-18(13)10-8-14(21)20(19,26-18)16(23)25-17(2,3)4/h11,13H,5-10H2,1-4H3/t13-,18+,19-,20+/m1/s1
InChIKeyITBHXXPPHIIBIS-RHMWYWNKSA-N
MW362.42 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate

tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate (PubChem CID 102200073) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate
PubChem CID102200073
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Nametert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate
SMILESCC1=CC(=O)O[C@@]12[C@@H]1CCCC[C@]13CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C20H26O6/c1-12-11-15(22)24-19(12)13-7-5-6-9-18(13)10-8-14(21)20(19,26-18)16(23)25-17(2,3)4/h11,13H,5-10H2,1-4H3/t13-,18+,19-,20+/m1/s1
InChIKeyITBHXXPPHIIBIS-RHMWYWNKSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate?
The IUPAC name of tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate (CID 102200073) is tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate?
The canonical SMILES for tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate is CC1=CC(=O)O[C@@]12[C@@H]1CCCC[C@]13CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3.
What is the InChIKey of tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate?
The InChIKey is ITBHXXPPHIIBIS-RHMWYWNKSA-N. The full InChI is InChI=1S/C20H26O6/c1-12-11-15(22)24-19(12)13-7-5-6-9-18(13)10-8-14(21)20(19,26-18)16(23)25-17(2,3)4/h11,13H,5-10H2,1-4H3/t13-,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate?
tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R,7S,8S)-3'-methyl-5',9-dioxospiro[12-oxatricyclo[6.3.1.01,6]dodecane-7,2'-furan]-8-carboxylate is sourced from PubChem (CID 102200073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).