3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

C77H138O15SSi5 — CID 91365204

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 91365204) has the molecular formula C77H138O15SSi5 and a molecular weight of 1476.43 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

• Compound Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
• PubChem CID: 91365204
• Molecular Formula: C77H138O15SSi5
• Molecular Weight: 1476.43 g/mol
• Exact Mass: 1474.86
• IUPAC Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
• SMILES: C=C1C[C@H](CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2C(C(=O)CC2CC[C@@H]3O[C@@H]([C@H](C=CC)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1
• InChI: InChI=1S/C77H138O15SSi5/c1-31-36-62(90-96(25,26)75(11,12)13)69-71(92-98(29,30)77(17,18)19)70(91-97(27,28)76(14,15)16)68-61(88-69)43-41-56(86-68)47-59(79)72(93(80,81)58-38-33-32-34-39-58)66-64(49-63-53(4)51(2)45-55(85-63)40-42-60-52(3)46-54(84-60)37-35-44-78)87-65(67(66)82-20)48-57(89-95(23,24)74(8,9)10)50-83-94(21,22)73(5,6)7/h31-34,36,38-39,44,51,54-57,60-72H,3-4,35,37,40-43,45-50H2,1-2,5-30H3/t51-,54+,55+,56?,57+,60?,61+,62+,63?,64+,65?,66+,67+,68+,69+,70+,71-,72?/m1/s1
• InChIKey: QLDXNNCQIKPIIO-HKIMTHAKSA-N
• XLogP: 18.26
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.43
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 91365204) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

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

The canonical SMILES for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1C[C@H](CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2C(C(=O)CC2CC[C@@H]3O[C@@H]([C@H](C=CC)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1.

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

The InChIKey is QLDXNNCQIKPIIO-HKIMTHAKSA-N. The full InChI is InChI=1S/C77H138O15SSi5/c1-31-36-62(90-96(25,26)75(11,12)13)69-71(92-98(29,30)77(17,18)19)70(91-97(27,28)76(14,15)16)68-61(88-69)43-41-56(86-68)47-59(79)72(93(80,81)58-38-33-32-34-39-58)66-64(49-63-53(4)51(2)45-55(85-63)40-42-60-52(3)46-54(84-60)37-35-44-78)87-65(67(66)82-20)48-57(89-95(23,24)74(8,9)10)50-83-94(21,22)73(5,6)7/h31-34,36,38-39,44,51,54-57,60-72H,3-4,35,37,40-43,45-50H2,1-2,5-30H3/t51-,54+,55+,56?,57+,60?,61+,62+,63?,64+,65?,66+,67+,68+,69+,70+,71-,72?/m1/s1.

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

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 1476.43 g/mol, XLogP of 18.26, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[3-[(2S,3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 91365204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).