[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C53H94O14Si2 — CID 139249749

IUPAC[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=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]3CCOC(C)(C)O3)O2)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)C(C)(C)/C=C/C=O
InChIInChI=1S/C53H94O14Si2/c1-17-18-19-20-21-26-45(55)64-48-38(32-46(56)59-12)31-42(66-53(48,58)51(8,9)28-23-29-54)35-44(37-61-68(13,14)49(2,3)4)63-47(57)36-43(67-69(15,16)50(5,6)7)34-40-25-22-24-39(62-40)33-41-27-30-60-52(10,11)65-41/h23,28-29,32,39-44,48,58H,17-22,24-27,30-31,33-37H2,1-16H3/b28-23+,38-32+/t39-,40+,41+,42+,43-,44-,48+,53-/m1/s1
InChIKeyAOGWJDQLJYQEJE-NCPHHEDJSA-N
MW1011.49 g/mol
LogP10.98
Rot. Bonds25

About [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 139249749) has the molecular formula C53H94O14Si2 and a molecular weight of 1011.49 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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
PubChem CID139249749
Molecular FormulaC53H94O14Si2
Molecular Weight1011.49 g/mol
Exact Mass1010.62
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=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]3CCOC(C)(C)O3)O2)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)C(C)(C)/C=C/C=O
InChIInChI=1S/C53H94O14Si2/c1-17-18-19-20-21-26-45(55)64-48-38(32-46(56)59-12)31-42(66-53(48,58)51(8,9)28-23-29-54)35-44(37-61-68(13,14)49(2,3)4)63-47(57)36-43(67-69(15,16)50(5,6)7)34-40-25-22-24-39(62-40)33-41-27-30-60-52(10,11)65-41/h23,28-29,32,39-44,48,58H,17-22,24-27,30-31,33-37H2,1-16H3/b28-23+,38-32+/t39-,40+,41+,42+,43-,44-,48+,53-/m1/s1
InChIKeyAOGWJDQLJYQEJE-NCPHHEDJSA-N
XLogP10.98
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.49
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate with MolForge

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Related Compounds

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Bryostatin 2
CID 6438131
[(1S,3E,5S,9S,11S,15R,19R,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-[(1R)-1-hydroxyethyl]-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 44291669
(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl octanoate
CID 57327138
Bryostatin 7
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[(1R,3S,7S,8E,11S,12S,13E,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 10395226
CID 22524140
CID 22524140
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 24884644

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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 139249749) is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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]3CCOC(C)(C)O3)O2)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The InChIKey is AOGWJDQLJYQEJE-NCPHHEDJSA-N. The full InChI is InChI=1S/C53H94O14Si2/c1-17-18-19-20-21-26-45(55)64-48-38(32-46(56)59-12)31-42(66-53(48,58)51(8,9)28-23-29-54)35-44(37-61-68(13,14)49(2,3)4)63-47(57)36-43(67-69(15,16)50(5,6)7)34-40-25-22-24-39(62-40)33-41-27-30-60-52(10,11)65-41/h23,28-29,32,39-44,48,58H,17-22,24-27,30-31,33-37H2,1-16H3/b28-23+,38-32+/t39-,40+,41+,42+,43-,44-,48+,53-/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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 1011.49 g/mol, XLogP of 10.98, 25 rotatable bonds, 1 hydrogen bond donors, and 14 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-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 139249749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).