[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate

C29H60O6Si — CID 155619160

IUPAC[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)C(C)C)[C@H](C)CO
InChIInChI=1S/C29H60O6Si/c1-19(2)25(35-36(13,14)29(8,9)10)17-26(32-11)21(5)15-16-24(34-28(31)20(3)4)23(7)27(33-12)22(6)18-30/h19-27,30H,15-18H2,1-14H3/t21-,22+,23-,24+,25-,26-,27+/m0/s1
InChIKeyIABJGOJMKPVMPC-ZRYYVXAZSA-N
MW532.88 g/mol
LogP6.70
Rot. Bonds17

About [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate

[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate (PubChem CID 155619160) has the molecular formula C29H60O6Si and a molecular weight of 532.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate
PubChem CID155619160
Molecular FormulaC29H60O6Si
Molecular Weight532.88 g/mol
Exact Mass532.42
IUPAC Name[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)C(C)C)[C@H](C)CO
InChIInChI=1S/C29H60O6Si/c1-19(2)25(35-36(13,14)29(8,9)10)17-26(32-11)21(5)15-16-24(34-28(31)20(3)4)23(7)27(33-12)22(6)18-30/h19-27,30H,15-18H2,1-14H3/t21-,22+,23-,24+,25-,26-,27+/m0/s1
InChIKeyIABJGOJMKPVMPC-ZRYYVXAZSA-N
XLogP6.70
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 56.70
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,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate (CID 155619160) is [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate is CO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)C(C)C)[C@H](C)CO.
What is the InChIKey of [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate?
The InChIKey is IABJGOJMKPVMPC-ZRYYVXAZSA-N. The full InChI is InChI=1S/C29H60O6Si/c1-19(2)25(35-36(13,14)29(8,9)10)17-26(32-11)21(5)15-16-24(34-28(31)20(3)4)23(7)27(33-12)22(6)18-30/h19-27,30H,15-18H2,1-14H3/t21-,22+,23-,24+,25-,26-,27+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate?
[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate has a molecular weight of 532.88 g/mol, XLogP of 6.70, 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,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate is sourced from PubChem (CID 155619160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).