dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

C13H16O6 — CID 721750

IUPACdimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@H](C[C@H](C(=O)OC)C2=O)C1=O
InChIInChI=1S/C13H16O6/c1-18-12(16)8-4-6-3-7(10(8)14)5-9(11(6)15)13(17)19-2/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1
InChIKeyNVJWINZXUQDIDN-HXFLIBJXSA-N
MW268.26 g/mol
LogP0.13
Rot. Bonds2

About dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 721750) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
PubChem CID721750
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namedimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@H](C[C@H](C(=O)OC)C2=O)C1=O
InChIInChI=1S/C13H16O6/c1-18-12(16)8-4-6-3-7(10(8)14)5-9(11(6)15)13(17)19-2/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1
InChIKeyNVJWINZXUQDIDN-HXFLIBJXSA-N
XLogP0.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.13
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

dimethyl (1'S,3'R,5'R,7'R)-6'-oxospiro[1,3-dithiolane-2,2'-bicyclo[3.3.1]nonane]-3',7'-dicarboxylate
CID 98076415
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 56689736
methyl (1R,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylate
CID 98469521
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
CID 131850631

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 721750) is dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate is COC(=O)[C@H]1C[C@H]2C[C@H](C[C@H](C(=O)OC)C2=O)C1=O.
What is the InChIKey of dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The InChIKey is NVJWINZXUQDIDN-HXFLIBJXSA-N. The full InChI is InChI=1S/C13H16O6/c1-18-12(16)8-4-6-3-7(10(8)14)5-9(11(6)15)13(17)19-2/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 721750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).