ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate

C32H44O7S — CID 10008266

About ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate

ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate (PubChem CID 10008266) has the molecular formula C32H44O7S and a molecular weight of 572.76 g/mol. Its IUPAC name is ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate
• PubChem CID: 10008266
• Molecular Formula: C32H44O7S
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.28
• IUPAC Name: ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate
• SMILES: CCOC(=O)[C@@]1(C)C/C=C(C)/C=C/CC/C=C(\C)CC(S(=O)(=O)c2ccccc2)C(=O)C[C@@H]2C[C@H]1OC(C)(C)O2
• InChI: InChI=1S/C32H44O7S/c1-7-37-30(34)32(6)19-18-23(2)14-10-8-11-15-24(3)20-28(40(35,36)26-16-12-9-13-17-26)27(33)21-25-22-29(32)39-31(4,5)38-25/h9-10,12-18,25,28-29H,7-8,11,19-22H2,1-6H3/b14-10+,23-18+,24-15+/t25-,28?,29-,32+/m1/s1
• InChIKey: DCGKSVWNOOIDGP-WYCQCXMQSA-N
• XLogP: 6.29
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate?

The IUPAC name of ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate (CID 10008266) is ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate.

What is the SMILES notation for ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate?

The canonical SMILES for ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate is CCOC(=O)[C@@]1(C)C/C=C(C)/C=C/CC/C=C(\C)CC(S(=O)(=O)c2ccccc2)C(=O)C[C@@H]2C[C@H]1OC(C)(C)O2.

What is the InChIKey of ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate?

The InChIKey is DCGKSVWNOOIDGP-WYCQCXMQSA-N. The full InChI is InChI=1S/C32H44O7S/c1-7-37-30(34)32(6)19-18-23(2)14-10-8-11-15-24(3)20-28(40(35,36)26-16-12-9-13-17-26)27(33)21-25-22-29(32)39-31(4,5)38-25/h9-10,12-18,25,28-29H,7-8,11,19-22H2,1-6H3/b14-10+,23-18+,24-15+/t25-,28?,29-,32+/m1/s1.

What are the key properties of ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate?

ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate has a molecular weight of 572.76 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate is sourced from PubChem (CID 10008266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).