dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate

C14H20O5 — CID 135007258

IUPACdimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C(C)(C)O[C@@H]3C[C@@]32C1
InChIInChI=1S/C14H20O5/c1-12(2)8-5-14(10(15)17-3,11(16)18-4)7-13(8)6-9(13)19-12/h8-9H,5-7H2,1-4H3/t8-,9+,13-/m0/s1
InChIKeyYOHMBDVIRNZKJH-RWEMILLDSA-N
MW268.31 g/mol
LogP1.30
Rot. Bonds2

About dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate

dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate (PubChem CID 135007258) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
PubChem CID135007258
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C(C)(C)O[C@@H]3C[C@@]32C1
InChIInChI=1S/C14H20O5/c1-12(2)8-5-14(10(15)17-3,11(16)18-4)7-13(8)6-9(13)19-12/h8-9H,5-7H2,1-4H3/t8-,9+,13-/m0/s1
InChIKeyYOHMBDVIRNZKJH-RWEMILLDSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate
CID 102262890
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
The IUPAC name of dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate (CID 135007258) is dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C(C)(C)O[C@@H]3C[C@@]32C1.
What is the InChIKey of dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
The InChIKey is YOHMBDVIRNZKJH-RWEMILLDSA-N. The full InChI is InChI=1S/C14H20O5/c1-12(2)8-5-14(10(15)17-3,11(16)18-4)7-13(8)6-9(13)19-12/h8-9H,5-7H2,1-4H3/t8-,9+,13-/m0/s1.
What are the key properties of dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate is sourced from PubChem (CID 135007258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).