[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate

C27H56O6Si — CID 155619158

IUPAC[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
SMILESCCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)CO
InChIInChI=1S/C27H56O6Si/c1-13-22(33-34(11,12)27(6,7)8)17-24(30-9)19(3)15-16-23(32-25(29)14-2)21(5)26(31-10)20(4)18-28/h19-24,26,28H,13-18H2,1-12H3/t19-,20+,21-,22+,23+,24-,26+/m0/s1
InChIKeyGKFGXXGAJCSFKO-SNKKNRKISA-N
MW504.83 g/mol
LogP6.21
Rot. Bonds17

About [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate

[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate (PubChem CID 155619158) has the molecular formula C27H56O6Si and a molecular weight of 504.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
PubChem CID155619158
Molecular FormulaC27H56O6Si
Molecular Weight504.83 g/mol
Exact Mass504.38
IUPAC Name[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
SMILESCCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)CO
InChIInChI=1S/C27H56O6Si/c1-13-22(33-34(11,12)27(6,7)8)17-24(30-9)19(3)15-16-23(32-25(29)14-2)21(5)26(31-10)20(4)18-28/h19-24,26,28H,13-18H2,1-12H3/t19-,20+,21-,22+,23+,24-,26+/m0/s1
InChIKeyGKFGXXGAJCSFKO-SNKKNRKISA-N
XLogP6.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate?
The IUPAC name of [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate (CID 155619158) is [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate.
What is the SMILES notation for [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate?
The canonical SMILES for [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate is CCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)CO.
What is the InChIKey of [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate?
The InChIKey is GKFGXXGAJCSFKO-SNKKNRKISA-N. The full InChI is InChI=1S/C27H56O6Si/c1-13-22(33-34(11,12)27(6,7)8)17-24(30-9)19(3)15-16-23(32-25(29)14-2)21(5)26(31-10)20(4)18-28/h19-24,26,28H,13-18H2,1-12H3/t19-,20+,21-,22+,23+,24-,26+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate?
[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate has a molecular weight of 504.83 g/mol, XLogP of 6.21, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate is sourced from PubChem (CID 155619158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).