[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate

C27H44O8Si — CID 53386686

IUPAC[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@H](O[C@H]2[C@H](C)OC(O)C[C@]2(C)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H44O8Si/c1-17-23(34-25(29)19-13-11-10-12-14-19)20(30-7)15-22(32-17)33-24-18(2)31-21(28)16-27(24,6)35-36(8,9)26(3,4)5/h10-14,17-18,20-24,28H,15-16H2,1-9H3/t17-,18+,20-,21?,22+,23-,24+,27+/m1/s1
InChIKeyDHOVYQAHNJVHOE-YTVUTXSLSA-N
MW524.73 g/mol
LogP4.65
Rot. Bonds7

About [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate

[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 53386686) has the molecular formula C27H44O8Si and a molecular weight of 524.73 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
PubChem CID53386686
Molecular FormulaC27H44O8Si
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@H](O[C@H]2[C@H](C)OC(O)C[C@]2(C)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H44O8Si/c1-17-23(34-25(29)19-13-11-10-12-14-19)20(30-7)15-22(32-17)33-24-18(2)31-21(28)16-27(24,6)35-36(8,9)26(3,4)5/h10-14,17-18,20-24,28H,15-16H2,1-9H3/t17-,18+,20-,21?,22+,23-,24+,27+/m1/s1
InChIKeyDHOVYQAHNJVHOE-YTVUTXSLSA-N
XLogP4.65
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate (CID 53386686) is [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate is CO[C@@H]1C[C@H](O[C@H]2[C@H](C)OC(O)C[C@]2(C)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is DHOVYQAHNJVHOE-YTVUTXSLSA-N. The full InChI is InChI=1S/C27H44O8Si/c1-17-23(34-25(29)19-13-11-10-12-14-19)20(30-7)15-22(32-17)33-24-18(2)31-21(28)16-27(24,6)35-36(8,9)26(3,4)5/h10-14,17-18,20-24,28H,15-16H2,1-9H3/t17-,18+,20-,21?,22+,23-,24+,27+/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
[(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 524.73 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-6-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 53386686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).