methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate

C11H16O5 — CID 71466390

IUPACmethyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate
SMILESCOC(=O)[C@]1(C)OC(=O)[C@@]2(C[C@H]1C)O[C@@H]2C
InChIInChI=1S/C11H16O5/c1-6-5-11(7(2)15-11)9(13)16-10(6,3)8(12)14-4/h6-7H,5H2,1-4H3/t6-,7-,10-,11+/m1/s1
InChIKeyCOYQJFOFZGEQLA-CCXSFMJYSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds1

About methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate

methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate (PubChem CID 71466390) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate
PubChem CID71466390
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate
SMILESCOC(=O)[C@]1(C)OC(=O)[C@@]2(C[C@H]1C)O[C@@H]2C
InChIInChI=1S/C11H16O5/c1-6-5-11(7(2)15-11)9(13)16-10(6,3)8(12)14-4/h6-7H,5H2,1-4H3/t6-,7-,10-,11+/m1/s1
InChIKeyCOYQJFOFZGEQLA-CCXSFMJYSA-N
XLogP0.66
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

Liguhodgcins B
CID 60154790
[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate
CID 162987776
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
2,6,6-Trimethyloxane-2,5-dicarboxylic acid
CID 392705
2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate
CID 167511621
Cineolic acid
CID 92155033
Dneolil-cic acid
CID 12303246
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115867
Ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115868
diethyl (4R,6S)-4,6-dimethyloxane-2,2-dicarboxylate
CID 21679890
6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate
CID 101378284

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate?
The IUPAC name of methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate (CID 71466390) is methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate is COC(=O)[C@]1(C)OC(=O)[C@@]2(C[C@H]1C)O[C@@H]2C.
What is the InChIKey of methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate?
The InChIKey is COYQJFOFZGEQLA-CCXSFMJYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-5-11(7(2)15-11)9(13)16-10(6,3)8(12)14-4/h6-7H,5H2,1-4H3/t6-,7-,10-,11+/m1/s1.
What are the key properties of methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate?
methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 71466390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).