ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate

C25H31NO8S2 — CID 25136595

IUPACethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](OCC)OC(=O)[C@]2([S@@](=O)c2ccc(C)cc2)[C@@H]2SC(CCOC(C)=O)=C(C)N21
InChIInChI=1S/C25H31NO8S2/c1-6-31-21(28)20-19-22(32-7-2)34-24(29)25(19,36(30)17-10-8-14(3)9-11-17)23-26(20)15(4)18(35-23)12-13-33-16(5)27/h8-11,19-20,22-23H,6-7,12-13H2,1-5H3/t19-,20-,22+,23+,25-,36+/m1/s1
InChIKeySFGUIDOQTGHOPP-NBZOPQEWSA-N
MW537.66 g/mol
LogP2.88
Rot. Bonds9

About ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate

ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate (PubChem CID 25136595) has the molecular formula C25H31NO8S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
PubChem CID25136595
Molecular FormulaC25H31NO8S2
Molecular Weight537.66 g/mol
Exact Mass537.15
IUPAC Nameethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](OCC)OC(=O)[C@]2([S@@](=O)c2ccc(C)cc2)[C@@H]2SC(CCOC(C)=O)=C(C)N21
InChIInChI=1S/C25H31NO8S2/c1-6-31-21(28)20-19-22(32-7-2)34-24(29)25(19,36(30)17-10-8-14(3)9-11-17)23-26(20)15(4)18(35-23)12-13-33-16(5)27/h8-11,19-20,22-23H,6-7,12-13H2,1-5H3/t19-,20-,22+,23+,25-,36+/m1/s1
InChIKeySFGUIDOQTGHOPP-NBZOPQEWSA-N
XLogP2.88
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The IUPAC name of ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate (CID 25136595) is ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate is CCOC(=O)[C@H]1[C@@H]2[C@@H](OCC)OC(=O)[C@]2([S@@](=O)c2ccc(C)cc2)[C@@H]2SC(CCOC(C)=O)=C(C)N21.
What is the InChIKey of ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
The InChIKey is SFGUIDOQTGHOPP-NBZOPQEWSA-N. The full InChI is InChI=1S/C25H31NO8S2/c1-6-31-21(28)20-19-22(32-7-2)34-24(29)25(19,36(30)17-10-8-14(3)9-11-17)23-26(20)15(4)18(35-23)12-13-33-16(5)27/h8-11,19-20,22-23H,6-7,12-13H2,1-5H3/t19-,20-,22+,23+,25-,36+/m1/s1.
What are the key properties of ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate?
ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,7R,8R,9S)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate is sourced from PubChem (CID 25136595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).