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

C19H24O6 — CID 102200077

IUPACtert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
SMILESCC1=CC(=O)O[C@]12[C@H]1CCC[C@]13CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C19H24O6/c1-11-10-14(21)23-18(11)12-6-5-8-17(12)9-7-13(20)19(18,25-17)15(22)24-16(2,3)4/h10,12H,5-9H2,1-4H3/t12-,17-,18-,19-/m0/s1
InChIKeyHTJOCOXDGXPMTJ-TUCQFJRYSA-N
MW348.40 g/mol
LogP2.24
Rot. Bonds1

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

tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate (PubChem CID 102200077) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
PubChem CID102200077
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Nametert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
SMILESCC1=CC(=O)O[C@]12[C@H]1CCC[C@]13CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C19H24O6/c1-11-10-14(21)23-18(11)12-6-5-8-17(12)9-7-13(20)19(18,25-17)15(22)24-16(2,3)4/h10,12H,5-9H2,1-4H3/t12-,17-,18-,19-/m0/s1
InChIKeyHTJOCOXDGXPMTJ-TUCQFJRYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.24
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,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate with MolForge

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Related Compounds

[(1S,2S,6S,7S,8R,12S,14S)-8-acetyloxy-9,14-dimethyl-5-methylidene-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 163104895
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
tert-butyl (1S,5S,7S)-4',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
CID 102200076
tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
CID 135033499
ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 135037058
[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate
CID 163103660
tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
CID 102200072
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
tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
CID 102200078
tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
CID 102200080
tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
CID 102200081
(5,9,14-Trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate
CID 163103659

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate (CID 102200077) is tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate is CC1=CC(=O)O[C@]12[C@H]1CCC[C@]13CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3.
What is the InChIKey of tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The InChIKey is HTJOCOXDGXPMTJ-TUCQFJRYSA-N. The full InChI is InChI=1S/C19H24O6/c1-11-10-14(21)23-18(11)12-6-5-8-17(12)9-7-13(20)19(18,25-17)15(22)24-16(2,3)4/h10,12H,5-9H2,1-4H3/t12-,17-,18-,19-/m0/s1.
What are the key properties of tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6R,7S)-3'-methyl-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate is sourced from PubChem (CID 102200077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).