ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate

C20H24N2O4S — CID 102595406

IUPACethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C[C@@]12CCC[C@@H]1C[C@@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C20H24N2O4S/c1-3-25-19(24)18(22-21)16(23)12-20-10-4-5-14(20)11-17(26-20)27-15-8-6-13(2)7-9-15/h6-9,14,17H,3-5,10-12H2,1-2H3/t14-,17-,20+/m1/s1
InChIKeyVLILHNZLHKCJSD-ZTQAJYAQSA-N
MW388.49 g/mol
LogP3.57
Rot. Bonds7

About ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate

ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate (PubChem CID 102595406) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate
PubChem CID102595406
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C[C@@]12CCC[C@@H]1C[C@@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C20H24N2O4S/c1-3-25-19(24)18(22-21)16(23)12-20-10-4-5-14(20)11-17(26-20)27-15-8-6-13(2)7-9-15/h6-9,14,17H,3-5,10-12H2,1-2H3/t14-,17-,20+/m1/s1
InChIKeyVLILHNZLHKCJSD-ZTQAJYAQSA-N
XLogP3.57
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate 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 ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate?
The IUPAC name of ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate (CID 102595406) is ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate is CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@]12CCC[C@@H]1C[C@@H](Sc1ccc(C)cc1)O2.
What is the InChIKey of ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate?
The InChIKey is VLILHNZLHKCJSD-ZTQAJYAQSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-25-19(24)18(22-21)16(23)12-20-10-4-5-14(20)11-17(26-20)27-15-8-6-13(2)7-9-15/h6-9,14,17H,3-5,10-12H2,1-2H3/t14-,17-,20+/m1/s1.
What are the key properties of ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate?
ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate has a molecular weight of 388.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 102595406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).