methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate

C13H16O4 — CID 102458989

IUPACmethyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate
SMILESCOC(=O)C1C[C@H]2[C@@H](C1=O)[C@@]21CCCCC1=O
InChIInChI=1S/C13H16O4/c1-17-12(16)7-6-8-10(11(7)15)13(8)5-3-2-4-9(13)14/h7-8,10H,2-6H2,1H3/t7?,8-,10-,13-/m0/s1
InChIKeyDHGILUKKBXKLPV-CUZOTYLBSA-N
MW236.27 g/mol
LogP1.12
Rot. Bonds1

About methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate

methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate (PubChem CID 102458989) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate
PubChem CID102458989
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate
SMILESCOC(=O)C1C[C@H]2[C@@H](C1=O)[C@@]21CCCCC1=O
InChIInChI=1S/C13H16O4/c1-17-12(16)7-6-8-10(11(7)15)13(8)5-3-2-4-9(13)14/h7-8,10H,2-6H2,1H3/t7?,8-,10-,13-/m0/s1
InChIKeyDHGILUKKBXKLPV-CUZOTYLBSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate with MolForge

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Related Compounds

dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
methyl 10-oxospiro[4.5]decane-3-carboxylate
CID 10536429
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 156900267
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
CID 131850631
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate (CID 102458989) is methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate is COC(=O)C1C[C@H]2[C@@H](C1=O)[C@@]21CCCCC1=O.
What is the InChIKey of methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate?
The InChIKey is DHGILUKKBXKLPV-CUZOTYLBSA-N. The full InChI is InChI=1S/C13H16O4/c1-17-12(16)7-6-8-10(11(7)15)13(8)5-3-2-4-9(13)14/h7-8,10H,2-6H2,1H3/t7?,8-,10-,13-/m0/s1.
What are the key properties of methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate?
methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-2,2'-dioxospiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-3-carboxylate is sourced from PubChem (CID 102458989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).