ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate

C32H46O8S — CID 10326088

About ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10326088) has the molecular formula C32H46O8S and a molecular weight of 590.78 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate
• PubChem CID: 10326088
• Molecular Formula: C32H46O8S
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.29
• IUPAC Name: ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate
• SMILES: CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
• InChI: InChI=1S/C32H46O8S/c1-7-38-30(35)32(6,19-18-24(2)14-10-8-11-15-25(3)22-33)29-21-27(39-31(4,5)40-29)20-26(34)23-41(36,37)28-16-12-9-13-17-28/h9-10,12-18,27,29,33H,7-8,11,19-23H2,1-6H3/b14-10+,24-18+,25-15+/t27-,29-,32+/m1/s1
• InChIKey: XETGADHFPYNCCO-CTCAAXPVSA-N
• XLogP: 5.51
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate?

The IUPAC name of ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10326088) is ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate.

What is the SMILES notation for ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate?

The canonical SMILES for ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate is CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1.

What is the InChIKey of ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate?

The InChIKey is XETGADHFPYNCCO-CTCAAXPVSA-N. The full InChI is InChI=1S/C32H46O8S/c1-7-38-30(35)32(6,19-18-24(2)14-10-8-11-15-25(3)22-33)29-21-27(39-31(4,5)40-29)20-26(34)23-41(36,37)28-16-12-9-13-17-28/h9-10,12-18,27,29,33H,7-8,11,19-23H2,1-6H3/b14-10+,24-18+,25-15+/t27-,29-,32+/m1/s1.

What are the key properties of ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate?

ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 590.78 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10326088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).