methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate

C11H12O4 — CID 134832868

IUPACmethyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
SMILESCOC(=O)[C@@]12COC(=O)[C@H]1[C@H]1C=CC2C1
InChIInChI=1S/C11H12O4/c1-14-10(13)11-5-15-9(12)8(11)6-2-3-7(11)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7?,8+,11+/m0/s1
InChIKeyKAYLRVTWUAGVNK-YXNRCHSGSA-N
MW208.21 g/mol
LogP0.52
Rot. Bonds1

About methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate

methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate (PubChem CID 134832868) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
PubChem CID134832868
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
SMILESCOC(=O)[C@@]12COC(=O)[C@H]1[C@H]1C=CC2C1
InChIInChI=1S/C11H12O4/c1-14-10(13)11-5-15-9(12)8(11)6-2-3-7(11)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7?,8+,11+/m0/s1
InChIKeyKAYLRVTWUAGVNK-YXNRCHSGSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate with MolForge

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Related Compounds

826-62-0
CID 13223
Methyl nadic anhydride
CID 32802
Carbic anhydride
CID 2723766
Himic anhydride
CID 637794
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
4'-Oxaspiro(cyclopropane-1,10'-tricyclo(5.2.1.0,2,6)decan)-8'-ene-3',5'-dione
CID 428883
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
(2r,6s)-4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 75977
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
cis-5-Norbornene-endo-2,3-dicarboxylic anhydride
CID 9964188

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate?
The IUPAC name of methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate (CID 134832868) is methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate.
What is the SMILES notation for methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate?
The canonical SMILES for methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate is COC(=O)[C@@]12COC(=O)[C@H]1[C@H]1C=CC2C1.
What is the InChIKey of methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate?
The InChIKey is KAYLRVTWUAGVNK-YXNRCHSGSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10(13)11-5-15-9(12)8(11)6-2-3-7(11)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7?,8+,11+/m0/s1.
What are the key properties of methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate?
methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate is sourced from PubChem (CID 134832868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).