methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate

C11H16O5 — CID 10513530

IUPACmethyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate
SMILESCOC(=O)[C@@]12OCCCO[C@]1(C)CCC2=O
InChIInChI=1S/C11H16O5/c1-10-5-4-8(12)11(10,9(13)14-2)16-7-3-6-15-10/h3-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyZSHZDMYSDBSRNX-GHMZBOCLSA-N
MW228.24 g/mol
LogP0.46
Rot. Bonds1

About methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate

methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate (PubChem CID 10513530) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate.

Molecular Properties

Compound Namemethyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate
PubChem CID10513530
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate
SMILESCOC(=O)[C@@]12OCCCO[C@]1(C)CCC2=O
InChIInChI=1S/C11H16O5/c1-10-5-4-8(12)11(10,9(13)14-2)16-7-3-6-15-10/h3-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyZSHZDMYSDBSRNX-GHMZBOCLSA-N
XLogP0.46
TPSA61.83 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 ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl 2-methyloxolane-2-carboxylate;2-methyloxolane-2-carboxylic acid
CID 161258796
methyl 2-methoxyoxolane-2-carboxylate
CID 86060658
methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
CID 5250052
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl 8',8'-dimethyl-7'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6-tetrahydronaphthalene]-4'a-carboxylate
CID 23631609
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
CID 101411624
methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
CID 13346573
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914

Frequently Asked Questions

What is the IUPAC name of methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate?
The IUPAC name of methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate (CID 10513530) is methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate.
What is the SMILES notation for methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate?
The canonical SMILES for methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate is COC(=O)[C@@]12OCCCO[C@]1(C)CCC2=O.
What is the InChIKey of methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate?
The InChIKey is ZSHZDMYSDBSRNX-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H16O5/c1-10-5-4-8(12)11(10,9(13)14-2)16-7-3-6-15-10/h3-7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate?
methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate is sourced from PubChem (CID 10513530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).