dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate

C15H18O6 — CID 101098253

IUPACdimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=C(COC(C)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H18O6/c1-8(16)21-7-11-9-4-5-10(6-9)12(11)13(14(17)19-2)15(18)20-3/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyZSXRUEBYQIRHEP-VHSXEESVSA-N
MW294.30 g/mol
LogP1.01
Rot. Bonds5

About dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate

dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate (PubChem CID 101098253) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate
PubChem CID101098253
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namedimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=C(COC(C)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H18O6/c1-8(16)21-7-11-9-4-5-10(6-9)12(11)13(14(17)19-2)15(18)20-3/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyZSXRUEBYQIRHEP-VHSXEESVSA-N
XLogP1.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate with MolForge

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Related Compounds

3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265882
[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate
CID 102578819
methyl 3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 85248057
methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 10729416
[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 121215891
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate
CID 98554858
(2-sulfanylphenyl)methyl acetate
CID 118370744
[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
CID 11524042
methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate
CID 68881747
methyl (2R)-2-[[4-(acetyloxymethyl)benzoyl]amino]propanoate
CID 7996479

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate (CID 101098253) is dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate is COC(=O)C(C(=O)OC)C1=C(COC(C)=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate?
The InChIKey is ZSXRUEBYQIRHEP-VHSXEESVSA-N. The full InChI is InChI=1S/C15H18O6/c1-8(16)21-7-11-9-4-5-10(6-9)12(11)13(14(17)19-2)15(18)20-3/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate?
dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate has a molecular weight of 294.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate is sourced from PubChem (CID 101098253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).