trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate

C10H12O6 — CID 42552848

IUPACtrans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@@H](OC(C)=O)CC1=O
InChIInChI=1S/C10H12O6/c1-5(11)16-9-4-7(12)6(3-8(9)13)10(14)15-2/h6,9H,3-4H2,1-2H3/t6-,9-/m0/s1
InChIKeyLDTXIOLQLXJPIO-RCOVLWMOSA-N
MW228.20 g/mol
LogP-0.36
Rot. Bonds2

About trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate

trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate (PubChem CID 42552848) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
PubChem CID42552848
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Nametrans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@@H](OC(C)=O)CC1=O
InChIInChI=1S/C10H12O6/c1-5(11)16-9-4-7(12)6(3-8(9)13)10(14)15-2/h6,9H,3-4H2,1-2H3/t6-,9-/m0/s1
InChIKeyLDTXIOLQLXJPIO-RCOVLWMOSA-N
XLogP-0.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
methyl 6-methyl-4-oxooxane-3-carboxylate
CID 82598471
methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
CID 118992812
(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
CID 86081564
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
CID 162949780
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate (CID 42552848) is trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate is COC(=O)[C@H]1CC(=O)[C@@H](OC(C)=O)CC1=O.
What is the InChIKey of trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate?
The InChIKey is LDTXIOLQLXJPIO-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H12O6/c1-5(11)16-9-4-7(12)6(3-8(9)13)10(14)15-2/h6,9H,3-4H2,1-2H3/t6-,9-/m0/s1.
What are the key properties of trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate?
trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 42552848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).