diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate

C22H27NO7S2 — CID 15316293

IUPACdiethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@]12C(=O)C(SC)=C(SC)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C22H27NO7S2/c1-6-29-19(27)22(23-11(3)24,20(28)30-7-2)21-13-9-8-12(10-13)14(21)15(25)16(31-4)17(32-5)18(21)26/h8-9,12-14H,6-7,10H2,1-5H3,(H,23,24)/t12-,13+,14+,21-/m0/s1
InChIKeyVQUFKSNJMMMYHB-JLOINQRVSA-N
MW481.59 g/mol
LogP1.89
Rot. Bonds8

About diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate

diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate (PubChem CID 15316293) has the molecular formula C22H27NO7S2 and a molecular weight of 481.59 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate
PubChem CID15316293
Molecular FormulaC22H27NO7S2
Molecular Weight481.59 g/mol
Exact Mass481.12
IUPAC Namediethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@]12C(=O)C(SC)=C(SC)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C22H27NO7S2/c1-6-29-19(27)22(23-11(3)24,20(28)30-7-2)21-13-9-8-12(10-13)14(21)15(25)16(31-4)17(32-5)18(21)26/h8-9,12-14H,6-7,10H2,1-5H3,(H,23,24)/t12-,13+,14+,21-/m0/s1
InChIKeyVQUFKSNJMMMYHB-JLOINQRVSA-N
XLogP1.89
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate (CID 15316293) is diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@]12C(=O)C(SC)=C(SC)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate?
The InChIKey is VQUFKSNJMMMYHB-JLOINQRVSA-N. The full InChI is InChI=1S/C22H27NO7S2/c1-6-29-19(27)22(23-11(3)24,20(28)30-7-2)21-13-9-8-12(10-13)14(21)15(25)16(31-4)17(32-5)18(21)26/h8-9,12-14H,6-7,10H2,1-5H3,(H,23,24)/t12-,13+,14+,21-/m0/s1.
What are the key properties of diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate?
diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate has a molecular weight of 481.59 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(1S,2R,7S,8R)-4,5-bis(methylsulfanyl)-3,6-dioxo-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]propanedioate is sourced from PubChem (CID 15316293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).