[(2S,3S)-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 91095615

IUPAC[(2S,3S)-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]1C(=CC(=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/t17-,19?,20-,23+,26-/m1/s1
InChIKeyMZFRSYVWVQNVDM-NIDWIXTISA-N
MW532.75 g/mol
LogP3.72
Rot. Bonds11

About [(2S,3S)-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)-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 91095615) has the molecular formula C26H48O9Si and a molecular weight of 532.75 g/mol. Its IUPAC name is [(2S,3S)-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)-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 CID91095615
Molecular FormulaC26H48O9Si
Molecular Weight532.75 g/mol
Exact Mass532.31
IUPAC Name[(2S,3S)-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]1C(=CC(=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/t17-,19?,20-,23+,26-/m1/s1
InChIKeyMZFRSYVWVQNVDM-NIDWIXTISA-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)-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

[(2S,3S,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 91061965
[(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;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
CID 58932795
CID 58932795
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
[(2S,3S,4E,6S)-6-[(2S)-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 57327162
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
CID 139249736
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-4-ylidene]acetate
CID 135067266
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 130359884
methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate
CID 146029024

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-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)-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 91095615) is [(2S,3S)-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)-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)-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]1C(=CC(=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)-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-NIDWIXTISA-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/t17-,19?,20-,23+,26-/m1/s1.
What are the key properties of [(2S,3S)-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)-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)-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 91095615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).