methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C16H26O6 — CID 177443820

IUPACmethyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)O[C@@]12O[C@H]([C@H](C)C(C)=O)CCC2C
InChIInChI=1S/C16H26O6/c1-9-7-8-12(10(2)11(3)17)20-16(9)13(14(18)19-6)21-15(4,5)22-16/h9-10,12-13H,7-8H2,1-6H3/t9?,10-,12+,13?,16-/m1/s1
InChIKeyUUVPUAWBVWQUFV-WFLJECCPSA-N
MW314.38 g/mol
LogP2.05
Rot. Bonds3

About methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 177443820) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
PubChem CID177443820
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namemethyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)O[C@@]12O[C@H]([C@H](C)C(C)=O)CCC2C
InChIInChI=1S/C16H26O6/c1-9-7-8-12(10(2)11(3)17)20-16(9)13(14(18)19-6)21-15(4,5)22-16/h9-10,12-13H,7-8H2,1-6H3/t9?,10-,12+,13?,16-/m1/s1
InChIKeyUUVPUAWBVWQUFV-WFLJECCPSA-N
XLogP2.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 177443820) is methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is COC(=O)C1OC(C)(C)O[C@@]12O[C@H]([C@H](C)C(C)=O)CCC2C.
What is the InChIKey of methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is UUVPUAWBVWQUFV-WFLJECCPSA-N. The full InChI is InChI=1S/C16H26O6/c1-9-7-8-12(10(2)11(3)17)20-16(9)13(14(18)19-6)21-15(4,5)22-16/h9-10,12-13H,7-8H2,1-6H3/t9?,10-,12+,13?,16-/m1/s1.
What are the key properties of methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,9S)-2,2,6-trimethyl-9-[(2S)-3-oxobutan-2-yl]-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 177443820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).