dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate

C14H20O5 — CID 135047385

IUPACdimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C[C@@]2(/C=C(\C)OC)C1
InChIInChI=1S/C14H20O5/c1-9(17-2)5-13-6-10(13)7-14(8-13,11(15)18-3)12(16)19-4/h5,10H,6-8H2,1-4H3/b9-5+/t10-,13+/m1/s1
InChIKeyZLXBEWDSAPYXSD-XKRWLLEASA-N
MW268.31 g/mol
LogP1.67
Rot. Bonds4

About dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 135047385) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID135047385
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C[C@@]2(/C=C(\C)OC)C1
InChIInChI=1S/C14H20O5/c1-9(17-2)5-13-6-10(13)7-14(8-13,11(15)18-3)12(16)19-4/h5,10H,6-8H2,1-4H3/b9-5+/t10-,13+/m1/s1
InChIKeyZLXBEWDSAPYXSD-XKRWLLEASA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 135047385) is dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C[C@@]2(/C=C(\C)OC)C1.
What is the InChIKey of dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is ZLXBEWDSAPYXSD-XKRWLLEASA-N. The full InChI is InChI=1S/C14H20O5/c1-9(17-2)5-13-6-10(13)7-14(8-13,11(15)18-3)12(16)19-4/h5,10H,6-8H2,1-4H3/b9-5+/t10-,13+/m1/s1.
What are the key properties of dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 135047385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).