methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate

C13H18O4 — CID 135002807

IUPACmethyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)CCC[C@@H]1CCC2=O
InChIInChI=1S/C13H18O4/c1-17-12(16)13-8-7-10(14)4-2-3-9(13)5-6-11(13)15/h9H,2-8H2,1H3/t9-,13+/m1/s1
InChIKeyQQIAMCGBTJYMJO-RNCFNFMXSA-N
MW238.28 g/mol
LogP1.66
Rot. Bonds1

About methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate

methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate (PubChem CID 135002807) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
PubChem CID135002807
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)CCC[C@@H]1CCC2=O
InChIInChI=1S/C13H18O4/c1-17-12(16)13-8-7-10(14)4-2-3-9(13)5-6-11(13)15/h9H,2-8H2,1H3/t9-,13+/m1/s1
InChIKeyQQIAMCGBTJYMJO-RNCFNFMXSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate with MolForge

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Related Compounds

trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate
CID 10961046
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
CID 153438182
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
CID 133054096
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 53475459
methyl 8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
CID 4961393
methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate
CID 25208497
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The IUPAC name of methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate (CID 135002807) is methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The canonical SMILES for methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate is COC(=O)[C@@]12CCC(=O)CCC[C@@H]1CCC2=O.
What is the InChIKey of methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The InChIKey is QQIAMCGBTJYMJO-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H18O4/c1-17-12(16)13-8-7-10(14)4-2-3-9(13)5-6-11(13)15/h9H,2-8H2,1H3/t9-,13+/m1/s1.
What are the key properties of methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate is sourced from PubChem (CID 135002807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).