3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

C56H87IO11SSi — CID 58077781

About 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 58077781) has the molecular formula C56H87IO11SSi and a molecular weight of 1123.36 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

• Compound Name: 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
• PubChem CID: 58077781
• Molecular Formula: C56H87IO11SSi
• Molecular Weight: 1123.36 g/mol
• Exact Mass: 1122.48
• IUPAC Name: 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
• SMILES: C=C1C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2C(C(=O)CC2CCC3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)C3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCC=O)CC2=C)C[C@H]1C
• InChI: InChI=1S/C56H87IO11SSi/c1-14-34(2)29-50-54(62-11)51(49(66-50)33-48-37(5)35(3)30-41(64-48)22-24-45-36(4)31-40(63-45)19-18-28-58)55(69(60,61)43-20-16-15-17-21-43)44(59)32-42-23-25-46-52(65-42)38(6)39(7)53(67-46)47(26-27-57)68-70(12,13)56(8,9)10/h15-17,20-21,26-28,34-35,38-42,45-55H,4-5,14,18-19,22-25,29-33H2,1-3,6-13H3/b27-26+/t34-,35-,38-,39+,40+,41?,42?,45+,46?,47+,48?,49+,50-,51+,52?,53-,54+,55?/m1/s1
• InChIKey: ODKZNECGZNYVFR-ISIFOSAZSA-N
• XLogP: 11.76
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.36
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?

The IUPAC name of 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 58077781) is 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

What is the SMILES notation for 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?

The canonical SMILES for 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2C(C(=O)CC2CCC3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)C3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCC=O)CC2=C)C[C@H]1C.

What is the InChIKey of 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?

The InChIKey is ODKZNECGZNYVFR-ISIFOSAZSA-N. The full InChI is InChI=1S/C56H87IO11SSi/c1-14-34(2)29-50-54(62-11)51(49(66-50)33-48-37(5)35(3)30-41(64-48)22-24-45-36(4)31-40(63-45)19-18-28-58)55(69(60,61)43-20-16-15-17-21-43)44(59)32-42-23-25-46-52(65-42)38(6)39(7)53(67-46)47(26-27-57)68-70(12,13)56(8,9)10/h15-17,20-21,26-28,34-35,38-42,45-55H,4-5,14,18-19,22-25,29-33H2,1-3,6-13H3/b27-26+/t34-,35-,38-,39+,40+,41?,42?,45+,46?,47+,48?,49+,50-,51+,52?,53-,54+,55?/m1/s1.

What are the key properties of 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?

3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 1123.36 g/mol, XLogP of 11.76, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-[1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 58077781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).