[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate

C26H48O9Si — CID 59094710

IUPAC[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC(C[C@@H](O)[C@@H](C)O)O[C@@]1(OC)C(C)(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O9Si/c1-12-21(29)34-23-18(14-22(30)31-8)13-19(15-20(28)17(2)27)35-26(23,32-9)25(6,7)16-33-36(10,11)24(3,4)5/h14,17,19-20,23,27-28H,12-13,15-16H2,1-11H3/b18-14+/t17-,19?,20-,23+,26-/m1/s1
InChIKeyMZFRSYVWVQNVDM-GPRDFVCPSA-N
MW532.75 g/mol
LogP3.72
Rot. Bonds11

About [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate

[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate (PubChem CID 59094710) has the molecular formula C26H48O9Si and a molecular weight of 532.75 g/mol. Its IUPAC name is [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
PubChem CID59094710
Molecular FormulaC26H48O9Si
Molecular Weight532.75 g/mol
Exact Mass532.31
IUPAC Name[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC(C[C@@H](O)[C@@H](C)O)O[C@@]1(OC)C(C)(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O9Si/c1-12-21(29)34-23-18(14-22(30)31-8)13-19(15-20(28)17(2)27)35-26(23,32-9)25(6,7)16-33-36(10,11)24(3,4)5/h14,17,19-20,23,27-28H,12-13,15-16H2,1-11H3/b18-14+/t17-,19?,20-,23+,26-/m1/s1
InChIKeyMZFRSYVWVQNVDM-GPRDFVCPSA-N
XLogP3.72
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate with MolForge

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Related Compounds

(1S,7Z,11S,15R,19R,23S,27R,29R,31R,35R,39R)-11-tert-butyl-15,19,23,27,29,31,35-heptahydroxy-7,41,41-trimethyl-10,40,42-trioxabicyclo[37.3.1]tritetracont-7-en-9-one
CID 145958205
Fraxinuacidoside
CID 16681233
(1R,5S,9R,13R,17S,20Z,27S,29R,33S,37R,39S)-17-tert-butyl-5,9,13,27,29,33,37-heptahydroxy-21,41,41-trimethyl-18,40,42-trioxabicyclo[37.3.1]tritetracont-20-en-19-one
CID 145954434
[(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,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116779
[(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 44598841
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
(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
methyl (2E)-2-[(2S,3R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 101954342
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate (CID 59094710) is [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate is CCC(=O)O[C@H]1/C(=C/C(=O)OC)CC(C[C@@H](O)[C@@H](C)O)O[C@@]1(OC)C(C)(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate?
The InChIKey is MZFRSYVWVQNVDM-GPRDFVCPSA-N. The full InChI is InChI=1S/C26H48O9Si/c1-12-21(29)34-23-18(14-22(30)31-8)13-19(15-20(28)17(2)27)35-26(23,32-9)25(6,7)16-33-36(10,11)24(3,4)5/h14,17,19-20,23,27-28H,12-13,15-16H2,1-11H3/b18-14+/t17-,19?,20-,23+,26-/m1/s1.
What are the key properties of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate?
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate has a molecular weight of 532.75 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate is sourced from PubChem (CID 59094710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).