dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate

C13H16O5 — CID 102078757

IUPACdimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C[C@H]1[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@]12C=O
InChIInChI=1S/C13H16O5/c1-4-8-9-5-12(10(15)17-2,11(16)18-3)6-13(8,9)7-14/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,13-/m0/s1
InChIKeyDEHZHTLCTPJXJU-RVBZMBCESA-N
MW252.27 g/mol
LogP0.73
Rot. Bonds4

About dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 102078757) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID102078757
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C[C@H]1[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@]12C=O
InChIInChI=1S/C13H16O5/c1-4-8-9-5-12(10(15)17-2,11(16)18-3)6-13(8,9)7-14/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,13-/m0/s1
InChIKeyDEHZHTLCTPJXJU-RVBZMBCESA-N
XLogP0.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Qmaoulsqwrxrej-uhfffaoysa-
CID 15204815
trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 23731206
trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 71516995
Diethyl 1-prop-1-en-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 134979862
trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 135066745
dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 135067159
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154717949
diethyl 2-[(Z)-dec-8-enyl]-1,4,5-trimethylbicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 68303227
Diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 123153284
Diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 173034190
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
CID 10587555

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 102078757) is dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate is C=C[C@H]1[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@]12C=O.
What is the InChIKey of dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is DEHZHTLCTPJXJU-RVBZMBCESA-N. The full InChI is InChI=1S/C13H16O5/c1-4-8-9-5-12(10(15)17-2,11(16)18-3)6-13(8,9)7-14/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,13-/m0/s1.
What are the key properties of dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 102078757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).