dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate

C14H18O4 — CID 7057604

IUPACdimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(C)=C(C)[C@@]12C
InChIInChI=1S/C14H18O4/c1-7-8(2)14(4)10(12(16)18-6)9(11(15)17-5)13(7,14)3/h1-6H3/t13-,14+
InChIKeyMEVIQZIOSIRMMG-OKILXGFUSA-N
MW250.29 g/mol
LogP2.01
Rot. Bonds2

About dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate

dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate (PubChem CID 7057604) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate
PubChem CID7057604
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(C)=C(C)[C@@]12C
InChIInChI=1S/C14H18O4/c1-7-8(2)14(4)10(12(16)18-6)9(11(15)17-5)13(7,14)3/h1-6H3/t13-,14+
InChIKeyMEVIQZIOSIRMMG-OKILXGFUSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate (CID 7057604) is dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)C(C)=C(C)[C@@]12C.
What is the InChIKey of dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
The InChIKey is MEVIQZIOSIRMMG-OKILXGFUSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-8(2)14(4)10(12(16)18-6)9(11(15)17-5)13(7,14)3/h1-6H3/t13-,14+.
What are the key properties of dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate?
dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S)-1,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 7057604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).