dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate

C12H18O5 — CID 163859276

IUPACdimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
SMILESCOC(=O)C1CCCC2OC2CC1C(=O)OC
InChIInChI=1S/C12H18O5/c1-15-11(13)7-4-3-5-9-10(17-9)6-8(7)12(14)16-2/h7-10H,3-6H2,1-2H3
InChIKeyPBBPRBBTGWLIQJ-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds2

About dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate

dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate (PubChem CID 163859276) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
PubChem CID163859276
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
SMILESCOC(=O)C1CCCC2OC2CC1C(=O)OC
InChIInChI=1S/C12H18O5/c1-15-11(13)7-4-3-5-9-10(17-9)6-8(7)12(14)16-2/h7-10H,3-6H2,1-2H3
InChIKeyPBBPRBBTGWLIQJ-UHFFFAOYSA-N
XLogP0.91
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 12993501
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 11355719
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate?
The IUPAC name of dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate (CID 163859276) is dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate?
The canonical SMILES for dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate is COC(=O)C1CCCC2OC2CC1C(=O)OC.
What is the InChIKey of dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate?
The InChIKey is PBBPRBBTGWLIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-11(13)7-4-3-5-9-10(17-9)6-8(7)12(14)16-2/h7-10H,3-6H2,1-2H3.
What are the key properties of dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate?
dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate is sourced from PubChem (CID 163859276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).