dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate

C20H22O6 — CID 102042469

IUPACdimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C/C(=C\c3ccccc3)[C@]2(OC(C)=O)C1
InChIInChI=1S/C20H22O6/c1-13(21)26-20-12-19(17(22)24-2,18(23)25-3)11-16(20)10-15(20)9-14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3/b15-9+/t16-,20+/m0/s1
InChIKeyWIVRMNBZRUADST-FWWSWWNRSA-N
MW358.39 g/mol
LogP2.52
Rot. Bonds4

About dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate

dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 102042469) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID102042469
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namedimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C/C(=C\c3ccccc3)[C@]2(OC(C)=O)C1
InChIInChI=1S/C20H22O6/c1-13(21)26-20-12-19(17(22)24-2,18(23)25-3)11-16(20)10-15(20)9-14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3/b15-9+/t16-,20+/m0/s1
InChIKeyWIVRMNBZRUADST-FWWSWWNRSA-N
XLogP2.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate
CID 102469492
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
methyl (1R,2E)-2-benzylidene-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 102295275
[(Z)-1-chloro-2-phenylethenyl] acetate
CID 101229126
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316
dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139038220
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007174

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 102042469) is dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C/C(=C\c3ccccc3)[C@]2(OC(C)=O)C1.
What is the InChIKey of dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is WIVRMNBZRUADST-FWWSWWNRSA-N. The full InChI is InChI=1S/C20H22O6/c1-13(21)26-20-12-19(17(22)24-2,18(23)25-3)11-16(20)10-15(20)9-14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3/b15-9+/t16-,20+/m0/s1.
What are the key properties of dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 102042469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).