3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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

C70H131IO13Si5 — CID 91867488

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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 91867488) has the molecular formula C70H131IO13Si5 and a molecular weight of 1448.14 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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: 91867488
• Molecular Formula: C70H131IO13Si5
• Molecular Weight: 1448.14 g/mol
• Exact Mass: 1446.75
• IUPAC Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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]2O[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)CC2CC[C@@H]3O[C@@H]([C@H](/C=C/I)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)C3O2)O1
• InChI: InChI=1S/C70H131IO13Si5/c1-46-39-51(32-34-55-47(2)40-50(76-55)31-30-38-72)77-58(48(46)3)44-59-54(61(74-19)60(79-59)43-53(81-86(22,23)67(7,8)9)45-75-85(20,21)66(4,5)6)42-49(73)41-52-33-35-56-62(78-52)64(83-88(26,27)69(13,14)15)65(84-89(28,29)70(16,17)18)63(80-56)57(36-37-71)82-87(24,25)68(10,11)12/h36-38,46,50-65H,2-3,30-35,39-45H2,1,4-29H3/b37-36+/t46-,50+,51+,52?,53-,54+,55?,56+,57+,58?,59+,60-,61-,62?,63+,64+,65-/m1/s1
• InChIKey: UOOJKQYWSCHIGR-XZIGLNGWSA-N
• XLogP: 18.18
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.14
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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 91867488) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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]2O[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)CC2CC[C@@H]3O[C@@H]([C@H](/C=C/I)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)C3O2)O1.

What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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 UOOJKQYWSCHIGR-XZIGLNGWSA-N. The full InChI is InChI=1S/C70H131IO13Si5/c1-46-39-51(32-34-55-47(2)40-50(76-55)31-30-38-72)77-58(48(46)3)44-59-54(61(74-19)60(79-59)43-53(81-86(22,23)67(7,8)9)45-75-85(20,21)66(4,5)6)42-49(73)41-52-33-35-56-62(78-52)64(83-88(26,27)69(13,14)15)65(84-89(28,29)70(16,17)18)63(80-56)57(36-37-71)82-87(24,25)68(10,11)12/h36-38,46,50-65H,2-3,30-35,39-45H2,1,4-29H3/b37-36+/t46-,50+,51+,52?,53-,54+,55?,56+,57+,58?,59+,60-,61-,62?,63+,64+,65-/m1/s1.

What are the key properties of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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 1448.14 g/mol, XLogP of 18.18, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-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 91867488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).