ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate

C21H26N2O4S — CID 102595404

IUPACethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C[C@@]12CCC[C@@H]1CC[C@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C21H26N2O4S/c1-3-26-20(25)19(23-22)17(24)13-21-12-4-5-15(21)8-11-18(27-21)28-16-9-6-14(2)7-10-16/h6-7,9-10,15,18H,3-5,8,11-13H2,1-2H3/t15-,18+,21+/m1/s1
InChIKeyQULPATPMUSQYJM-YWMUFLPLSA-N
MW402.52 g/mol
LogP3.96
Rot. Bonds7

About ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate

ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate (PubChem CID 102595404) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate
PubChem CID102595404
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)C[C@@]12CCC[C@@H]1CC[C@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C21H26N2O4S/c1-3-26-20(25)19(23-22)17(24)13-21-12-4-5-15(21)8-11-18(27-21)28-16-9-6-14(2)7-10-16/h6-7,9-10,15,18H,3-5,8,11-13H2,1-2H3/t15-,18+,21+/m1/s1
InChIKeyQULPATPMUSQYJM-YWMUFLPLSA-N
XLogP3.96
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.96
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-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate with MolForge

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Related Compounds

1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one
CID 101270790
ethyl 2-diazo-3-oxo-6-[(5R)-2-(phenylsulfanylmethyl)-5-propan-2-ylcyclopenten-1-yl]hexanoate
CID 101618039
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate?
The IUPAC name of ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate (CID 102595404) is ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate is CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@]12CCC[C@@H]1CC[C@H](Sc1ccc(C)cc1)O2.
What is the InChIKey of ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate?
The InChIKey is QULPATPMUSQYJM-YWMUFLPLSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-26-20(25)19(23-22)17(24)13-21-12-4-5-15(21)8-11-18(27-21)28-16-9-6-14(2)7-10-16/h6-7,9-10,15,18H,3-5,8,11-13H2,1-2H3/t15-,18+,21+/m1/s1.
What are the key properties of ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate?
ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate has a molecular weight of 402.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 102595404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).