[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate

C35H64O9Si2 — CID 134961717

IUPAC[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O
InChIInChI=1S/C35H64O9Si2/c1-15-20-30(37)41-32-27(24-31(38)39-11)23-28(42-35(32,40-12)34(9,10)21-19-22-36)25-29(44-46(16-2,17-3)18-4)26(5)43-45(13,14)33(6,7)8/h19,21-22,24,26,28-29,32H,15-18,20,23,25H2,1-14H3/b21-19+,27-24+/t26-,28+,29-,32+,35-/m1/s1
InChIKeyAMIXHWCWQBOIIA-HUADFRTMSA-N
MW685.06 g/mol
LogP7.90
Rot. Bonds18

About [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate

[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate (PubChem CID 134961717) has the molecular formula C35H64O9Si2 and a molecular weight of 685.06 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
PubChem CID134961717
Molecular FormulaC35H64O9Si2
Molecular Weight685.06 g/mol
Exact Mass684.41
IUPAC Name[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O
InChIInChI=1S/C35H64O9Si2/c1-15-20-30(37)41-32-27(24-31(38)39-11)23-28(42-35(32,40-12)34(9,10)21-19-22-36)25-29(44-46(16-2,17-3)18-4)26(5)43-45(13,14)33(6,7)8/h19,21-22,24,26,28-29,32H,15-18,20,23,25H2,1-14H3/b21-19+,27-24+/t26-,28+,29-,32+,35-/m1/s1
InChIKeyAMIXHWCWQBOIIA-HUADFRTMSA-N
XLogP7.90
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
CID 11248280
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 11330857
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 11387342
methyl (2E)-2-[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-prop-2-enyloxan-4-ylidene]acetate
CID 59012158
(2S,3S,6S,E)-6-((R)-3-((tert-Butyldimethylsilyl)oxy)-2-hydroxypropyl)-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-((E)-2-methyl-5-oxopent-3-en-2-yl)tetrahydro-2H-pyran-3-yl octanoate
CID 57327162
3,4,5-Tris((triethylsilyl)oxy)-6-(((triethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
CID 73441708
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate
CID 102401629
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate
CID 134961186
[(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
[(2S,3S,4E,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57931493
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 57931508

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate (CID 134961717) is [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate is CCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)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,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate?
The InChIKey is AMIXHWCWQBOIIA-HUADFRTMSA-N. The full InChI is InChI=1S/C35H64O9Si2/c1-15-20-30(37)41-32-27(24-31(38)39-11)23-28(42-35(32,40-12)34(9,10)21-19-22-36)25-29(44-46(16-2,17-3)18-4)26(5)43-45(13,14)33(6,7)8/h19,21-22,24,26,28-29,32H,15-18,20,23,25H2,1-14H3/b21-19+,27-24+/t26-,28+,29-,32+,35-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate?
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate has a molecular weight of 685.06 g/mol, XLogP of 7.90, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate is sourced from PubChem (CID 134961717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).