[(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate

C29H39NO7S — CID 135023005

About [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 135023005) has the molecular formula C29H39NO7S and a molecular weight of 545.70 g/mol. Its IUPAC name is [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 135023005
• Molecular Formula: C29H39NO7S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.24
• IUPAC Name: [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: CC[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCC(=O)N(C)C)C/C=C\C[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C29H39NO7S/c1-5-25-26(34-19-23-11-7-6-8-12-23)13-9-10-14-27(35-21-29(31)30(3)4)28(37-25)20-36-38(32,33)24-17-15-22(2)16-18-24/h6-12,15-18,25-28H,5,13-14,19-21H2,1-4H3/b10-9-/t25-,26-,27-,28-/m0/s1
• InChIKey: JZOBEPLSXQPYNL-ZHUJRDODSA-N
• XLogP: 4.27
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate (CID 135023005) is [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate is CC[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCC(=O)N(C)C)C/C=C\C[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is JZOBEPLSXQPYNL-ZHUJRDODSA-N. The full InChI is InChI=1S/C29H39NO7S/c1-5-25-26(34-19-23-11-7-6-8-12-23)13-9-10-14-27(35-21-29(31)30(3)4)28(37-25)20-36-38(32,33)24-17-15-22(2)16-18-24/h6-12,15-18,25-28H,5,13-14,19-21H2,1-4H3/b10-9-/t25-,26-,27-,28-/m0/s1.

What are the key properties of [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate?

[(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 545.70 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135023005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).