ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate

C17H26O7 — CID 177473991

IUPACethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C)COC2(C(=O)OC(C)(C)OC2=O)[C@@H]1C(C)C
InChIInChI=1S/C17H26O7/c1-7-21-13(18)11-10(4)8-22-17(12(11)9(2)3)14(19)23-16(5,6)24-15(17)20/h9-12H,7-8H2,1-6H3/t10-,11+,12-/m1/s1
InChIKeyIQXIKMPVMKKTLE-GRYCIOLGSA-N
MW342.39 g/mol
LogP1.68
Rot. Bonds3

About ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate

ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate (PubChem CID 177473991) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate
PubChem CID177473991
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Nameethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C)COC2(C(=O)OC(C)(C)OC2=O)[C@@H]1C(C)C
InChIInChI=1S/C17H26O7/c1-7-21-13(18)11-10(4)8-22-17(12(11)9(2)3)14(19)23-16(5,6)24-15(17)20/h9-12H,7-8H2,1-6H3/t10-,11+,12-/m1/s1
InChIKeyIQXIKMPVMKKTLE-GRYCIOLGSA-N
XLogP1.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate?
The IUPAC name of ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate (CID 177473991) is ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate.
What is the SMILES notation for ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate?
The canonical SMILES for ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate is CCOC(=O)[C@H]1[C@H](C)COC2(C(=O)OC(C)(C)OC2=O)[C@@H]1C(C)C.
What is the InChIKey of ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate?
The InChIKey is IQXIKMPVMKKTLE-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H26O7/c1-7-21-13(18)11-10(4)8-22-17(12(11)9(2)3)14(19)23-16(5,6)24-15(17)20/h9-12H,7-8H2,1-6H3/t10-,11+,12-/m1/s1.
What are the key properties of ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate?
ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate is sourced from PubChem (CID 177473991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).