2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde

C67H102N2O12Si2 — CID 101110958

About 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde

2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde (PubChem CID 101110958) has the molecular formula C67H102N2O12Si2 and a molecular weight of 1183.73 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde
• PubChem CID: 101110958
• Molecular Formula: C67H102N2O12Si2
• Molecular Weight: 1183.73 g/mol
• Exact Mass: 1182.70
• IUPAC Name: 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde
• SMILES: C#CC[C@H](/C=C/C(C)=C/[C@H]([C@H]1C[C@@H](OC)C[C@](Cc2nc(/C=C(\C)C3=C(C)C(O)=C(C)[C@@H](C/C=C/c4nc([C@H]5C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H]6CC(=C)C[C@H](CC=O)O6)O5)co4)O3)co2)(OC)O1)[Si](C(C)C)(C(C)C)C(C)C)OC
• InChI: InChI=1S/C67H102N2O12Si2/c1-21-23-51(72-16)27-26-45(8)32-61(83(42(2)3,43(4)5)44(6)7)60-37-56(73-17)38-67(74-18,80-60)39-63-68-50(40-75-63)33-47(10)65-49(12)64(71)48(11)58(79-65)24-22-25-62-69-57(41-76-62)59-36-55(81-82(19,20)66(13,14)15)35-54(78-59)34-53-31-46(9)30-52(77-53)28-29-70/h1,22,25-27,29,32-33,40-44,51-56,58-61,71H,9,23-24,28,30-31,34-39H2,2-8,10-20H3/b25-22+,27-26+,45-32+,47-33+/t51-,52+,53-,54-,55-,56-,58-,59-,60-,61-,67+/m1/s1
• InChIKey: NNEXZIQOVPJVRU-PVYKUVTESA-N
• XLogP: 16.04
• TPSA: 163.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.73
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde?

The IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde (CID 101110958) is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde?

The canonical SMILES for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde is C#CC[C@H](/C=C/C(C)=C/[C@H]([C@H]1C[C@@H](OC)C[C@](Cc2nc(/C=C(\C)C3=C(C)C(O)=C(C)[C@@H](C/C=C/c4nc([C@H]5C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H]6CC(=C)C[C@H](CC=O)O6)O5)co4)O3)co2)(OC)O1)[Si](C(C)C)(C(C)C)C(C)C)OC.

What is the InChIKey of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde?

The InChIKey is NNEXZIQOVPJVRU-PVYKUVTESA-N. The full InChI is InChI=1S/C67H102N2O12Si2/c1-21-23-51(72-16)27-26-45(8)32-61(83(42(2)3,43(4)5)44(6)7)60-37-56(73-17)38-67(74-18,80-60)39-63-68-50(40-75-63)33-47(10)65-49(12)64(71)48(11)58(79-65)24-22-25-62-69-57(41-76-62)59-36-55(81-82(19,20)66(13,14)15)35-54(78-59)34-53-31-46(9)30-52(77-53)28-29-70/h1,22,25-27,29,32-33,40-44,51-56,58-61,71H,9,23-24,28,30-31,34-39H2,2-8,10-20H3/b25-22+,27-26+,45-32+,47-33+/t51-,52+,53-,54-,55-,56-,58-,59-,60-,61-,67+/m1/s1.

What are the key properties of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde?

2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde has a molecular weight of 1183.73 g/mol, XLogP of 16.04, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde is sourced from PubChem (CID 101110958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).