tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate

C29H43NO5Si — CID 135000544

IUPACtert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate
SMILESCCC(=O)[C@H](C)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-9-25(31)21(2)26(32)24(30-27(33)35-28(3,4)5)20-34-36(29(6,7)8,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,21,24,26,32H,9,20H2,1-8H3,(H,30,33)/t21-,24-,26+/m0/s1
InChIKeyZDCIYOMDXOMOBK-PMWMKWCKSA-N
MW513.75 g/mol
LogP4.43
Rot. Bonds10

About tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate (PubChem CID 135000544) has the molecular formula C29H43NO5Si and a molecular weight of 513.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate
PubChem CID135000544
Molecular FormulaC29H43NO5Si
Molecular Weight513.75 g/mol
Exact Mass513.29
IUPAC Nametert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate
SMILESCCC(=O)[C@H](C)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-9-25(31)21(2)26(32)24(30-27(33)35-28(3,4)5)20-34-36(29(6,7)8,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,21,24,26,32H,9,20H2,1-8H3,(H,30,33)/t21-,24-,26+/m0/s1
InChIKeyZDCIYOMDXOMOBK-PMWMKWCKSA-N
XLogP4.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 54.43
H-Bond Donors ≤ 52
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 tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate (CID 135000544) is tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate is CCC(=O)[C@H](C)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate?
The InChIKey is ZDCIYOMDXOMOBK-PMWMKWCKSA-N. The full InChI is InChI=1S/C29H43NO5Si/c1-9-25(31)21(2)26(32)24(30-27(33)35-28(3,4)5)20-34-36(29(6,7)8,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,21,24,26,32H,9,20H2,1-8H3,(H,30,33)/t21-,24-,26+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate has a molecular weight of 513.75 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 135000544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).