[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate

C37H48O5Si — CID 11307928

IUPAC[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate
SMILESC[C@H](C(=O)[C@@H](C)OC(=O)c1ccccc1)[C@@H]1CC[C@H](C)[C@H]([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C37H48O5Si/c1-26-23-24-33(28(3)34(38)29(4)41-36(39)30-17-11-8-12-18-30)42-35(26)27(2)25-40-43(37(5,6)7,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,26-29,33,35H,23-25H2,1-7H3/t26-,27-,28-,29+,33-,35+/m0/s1
InChIKeyHYKWMSUYNVYXAN-REHHJGRFSA-N
MW600.87 g/mol
LogP6.83
Rot. Bonds11

About [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate

[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate (PubChem CID 11307928) has the molecular formula C37H48O5Si and a molecular weight of 600.87 g/mol. Its IUPAC name is [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate
PubChem CID11307928
Molecular FormulaC37H48O5Si
Molecular Weight600.87 g/mol
Exact Mass600.33
IUPAC Name[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate
SMILESC[C@H](C(=O)[C@@H](C)OC(=O)c1ccccc1)[C@@H]1CC[C@H](C)[C@H]([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C37H48O5Si/c1-26-23-24-33(28(3)34(38)29(4)41-36(39)30-17-11-8-12-18-30)42-35(26)27(2)25-40-43(37(5,6)7,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,26-29,33,35H,23-25H2,1-7H3/t26-,27-,28-,29+,33-,35+/m0/s1
InChIKeyHYKWMSUYNVYXAN-REHHJGRFSA-N
XLogP6.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate?
The IUPAC name of [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate (CID 11307928) is [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate.
What is the SMILES notation for [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate?
The canonical SMILES for [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate is C[C@H](C(=O)[C@@H](C)OC(=O)c1ccccc1)[C@@H]1CC[C@H](C)[C@H]([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate?
The InChIKey is HYKWMSUYNVYXAN-REHHJGRFSA-N. The full InChI is InChI=1S/C37H48O5Si/c1-26-23-24-33(28(3)34(38)29(4)41-36(39)30-17-11-8-12-18-30)42-35(26)27(2)25-40-43(37(5,6)7,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,26-29,33,35H,23-25H2,1-7H3/t26-,27-,28-,29+,33-,35+/m0/s1.
What are the key properties of [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate?
[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate has a molecular weight of 600.87 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate is sourced from PubChem (CID 11307928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).