ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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

C23H29NO7S2 — CID 25136450

IUPACethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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(CCO)=C(C)N12
InChIInChI=1S/C23H29NO7S2/c1-5-29-19(26)18-17-20(30-6-2)31-22(27)23(17,33(28)15-9-7-13(3)8-10-15)21-24(18)14(4)16(32-21)11-12-25/h7-10,17-18,20-21,25H,5-6,11-12H2,1-4H3/t17-,18-,20+,21+,23-,33-/m0/s1
InChIKeyCQQORRACBNXDGX-JZQPWYOZSA-N
MW495.62 g/mol
LogP2.31
Rot. Bonds8

About ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 25136450) has the molecular formula C23H29NO7S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 CID25136450
Molecular FormulaC23H29NO7S2
Molecular Weight495.62 g/mol
Exact Mass495.14
IUPAC Nameethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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(CCO)=C(C)N12
InChIInChI=1S/C23H29NO7S2/c1-5-29-19(26)18-17-20(30-6-2)31-22(27)23(17,33(28)15-9-7-13(3)8-10-15)21-24(18)14(4)16(32-21)11-12-25/h7-10,17-18,20-21,25H,5-6,11-12H2,1-4H3/t17-,18-,20+,21+,23-,33-/m0/s1
InChIKeyCQQORRACBNXDGX-JZQPWYOZSA-N
XLogP2.31
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 25136450) is ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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(CCO)=C(C)N12.
What is the InChIKey of ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 CQQORRACBNXDGX-JZQPWYOZSA-N. The full InChI is InChI=1S/C23H29NO7S2/c1-5-29-19(26)18-17-20(30-6-2)31-22(27)23(17,33(28)15-9-7-13(3)8-10-15)21-24(18)14(4)16(32-21)11-12-25/h7-10,17-18,20-21,25H,5-6,11-12H2,1-4H3/t17-,18-,20+,21+,23-,33-/m0/s1.
What are the key properties of ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 495.62 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,7S,8S,9R)-9-ethoxy-4-(2-hydroxyethyl)-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 25136450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).