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

C17H26O8 — CID 177453367

IUPACethyl (9R,10R,11R)-9-hydroxy-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(C)C)C2(OC[C@]1(C)O)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C17H26O8/c1-7-22-12(18)11-10(9(2)3)17(23-8-16(11,6)21)13(19)24-15(4,5)25-14(17)20/h9-11,21H,7-8H2,1-6H3/t10-,11+,16+/m1/s1
InChIKeyQLOJOOTWFVGCEZ-GDLVEWKHSA-N
MW358.39 g/mol
LogP0.79
Rot. Bonds3

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

ethyl (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate (PubChem CID 177453367) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate
PubChem CID177453367
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Nameethyl (9R,10R,11R)-9-hydroxy-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(C)C)C2(OC[C@]1(C)O)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C17H26O8/c1-7-22-12(18)11-10(9(2)3)17(23-8-16(11,6)21)13(19)24-15(4,5)25-14(17)20/h9-11,21H,7-8H2,1-6H3/t10-,11+,16+/m1/s1
InChIKeyQLOJOOTWFVGCEZ-GDLVEWKHSA-N
XLogP0.79
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (9R,10R,11R)-9-hydroxy-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 (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate (CID 177453367) is ethyl (9R,10R,11R)-9-hydroxy-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 (9R,10R,11R)-9-hydroxy-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 (9R,10R,11R)-9-hydroxy-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(C)C)C2(OC[C@]1(C)O)C(=O)OC(C)(C)OC2=O.
What is the InChIKey of ethyl (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate?
The InChIKey is QLOJOOTWFVGCEZ-GDLVEWKHSA-N. The full InChI is InChI=1S/C17H26O8/c1-7-22-12(18)11-10(9(2)3)17(23-8-16(11,6)21)13(19)24-15(4,5)25-14(17)20/h9-11,21H,7-8H2,1-6H3/t10-,11+,16+/m1/s1.
What are the key properties of ethyl (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate?
ethyl (9R,10R,11R)-9-hydroxy-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 358.39 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9R,10R,11R)-9-hydroxy-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 177453367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).