tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate

C18H22O7 — CID 71732275

IUPACtert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
SMILESCC1=CC(=O)O[C@@]12[C@@H]1COC[C@@]13CCC(=O)[C@]2(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C18H22O7/c1-10-7-13(20)23-17(10)11-8-22-9-16(11)6-5-12(19)18(17,25-16)14(21)24-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3/t11-,16+,17-,18-/m1/s1
InChIKeyKHTBQCOUUKPGAE-JZDMUPLMSA-N
MW350.37 g/mol
LogP1.09
Rot. Bonds1

About tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate

tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate (PubChem CID 71732275) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
PubChem CID71732275
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Nametert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
SMILESCC1=CC(=O)O[C@@]12[C@@H]1COC[C@@]13CCC(=O)[C@]2(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C18H22O7/c1-10-7-13(20)23-17(10)11-8-22-9-16(11)6-5-12(19)18(17,25-16)14(21)24-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3/t11-,16+,17-,18-/m1/s1
InChIKeyKHTBQCOUUKPGAE-JZDMUPLMSA-N
XLogP1.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The IUPAC name of tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate (CID 71732275) is tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate is CC1=CC(=O)O[C@@]12[C@@H]1COC[C@@]13CCC(=O)[C@]2(C(=O)OC(C)(C)C)O3.
What is the InChIKey of tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The InChIKey is KHTBQCOUUKPGAE-JZDMUPLMSA-N. The full InChI is InChI=1S/C18H22O7/c1-10-7-13(20)23-17(10)11-8-22-9-16(11)6-5-12(19)18(17,25-16)14(21)24-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3/t11-,16+,17-,18-/m1/s1.
What are the key properties of tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,6S,7R)-3'-methyl-5',8-dioxospiro[3,11-dioxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate is sourced from PubChem (CID 71732275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).