[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C62H110O13Si2 — CID 173495063

About [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 173495063) has the molecular formula C62H110O13Si2 and a molecular weight of 1119.72 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
• PubChem CID: 173495063
• Molecular Formula: C62H110O13Si2
• Molecular Weight: 1119.72 g/mol
• Exact Mass: 1118.75
• IUPAC Name: [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@@H](C[C@@H]2CCC[C@H](C[C@@H]3CCOC4(C[C@H](C)CC[C@H]4C(C)C)O3)C2)O[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O
• InChI: InChI=1S/C62H110O13Si2/c1-19-20-21-22-23-28-54(64)72-57-48(39-55(65)67-13)38-50(74-62(57,68-14)60(11,12)32-25-33-63)40-52(43-70-76(15,16)58(5,6)7)71-56(66)41-51(75-77(17,18)59(8,9)10)37-47-27-24-26-46(35-47)36-49-31-34-69-61(73-49)42-45(4)29-30-53(61)44(2)3/h25,32-33,39,44-47,49-53,57H,19-24,26-31,34-38,40-43H2,1-18H3/b32-25+,48-39+/t45-,46+,47-,49+,50+,51-,52-,53+,57+,61?,62-/m1/s1
• InChIKey: GHMCNFQXCYMKNB-CJFNGZCOSA-N
• XLogP: 14.56
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.72
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

The IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 173495063) is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@@H](C[C@@H]2CCC[C@H](C[C@@H]3CCOC4(C[C@H](C)CC[C@H]4C(C)C)O3)C2)O[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O.

What is the InChIKey of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

The InChIKey is GHMCNFQXCYMKNB-CJFNGZCOSA-N. The full InChI is InChI=1S/C62H110O13Si2/c1-19-20-21-22-23-28-54(64)72-57-48(39-55(65)67-13)38-50(74-62(57,68-14)60(11,12)32-25-33-63)40-52(43-70-76(15,16)58(5,6)7)71-56(66)41-51(75-77(17,18)59(8,9)10)37-47-27-24-26-46(35-47)36-49-31-34-69-61(73-49)42-45(4)29-30-53(61)44(2)3/h25,32-33,39,44-47,49-53,57H,19-24,26-31,34-38,40-43H2,1-18H3/b32-25+,48-39+/t45-,46+,47-,49+,50+,51-,52-,53+,57+,61?,62-/m1/s1.

What are the key properties of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 1119.72 g/mol, XLogP of 14.56, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 173495063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).