methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate

C30H45NO5Si — CID 68700260

IUPACmethyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
SMILESCOC(=O)CCCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-29(2,3)36-28(33)31-24(17-11-8-16-22-27(32)34-7)23-35-37(30(4,5)6,25-18-12-9-13-19-25)26-20-14-10-15-21-26/h9-10,12-15,18-21,24H,8,11,16-17,22-23H2,1-7H3,(H,31,33)/t24-/m0/s1
InChIKeyKKNRJMMREMVRJK-DEOSSOPVSA-N
MW527.78 g/mol
LogP5.58
Rot. Bonds12

About methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate

methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate (PubChem CID 68700260) has the molecular formula C30H45NO5Si and a molecular weight of 527.78 g/mol. Its IUPAC name is methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate.

Molecular Properties

Compound Namemethyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
PubChem CID68700260
Molecular FormulaC30H45NO5Si
Molecular Weight527.78 g/mol
Exact Mass527.31
IUPAC Namemethyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
SMILESCOC(=O)CCCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-29(2,3)36-28(33)31-24(17-11-8-16-22-27(32)34-7)23-35-37(30(4,5)6,25-18-12-9-13-19-25)26-20-14-10-15-21-26/h9-10,12-15,18-21,24H,8,11,16-17,22-23H2,1-7H3,(H,31,33)/t24-/m0/s1
InChIKeyKKNRJMMREMVRJK-DEOSSOPVSA-N
XLogP5.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The IUPAC name of methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate (CID 68700260) is methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate.
What is the SMILES notation for methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The canonical SMILES for methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate is COC(=O)CCCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The InChIKey is KKNRJMMREMVRJK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H45NO5Si/c1-29(2,3)36-28(33)31-24(17-11-8-16-22-27(32)34-7)23-35-37(30(4,5)6,25-18-12-9-13-19-25)26-20-14-10-15-21-26/h9-10,12-15,18-21,24H,8,11,16-17,22-23H2,1-7H3,(H,31,33)/t24-/m0/s1.
What are the key properties of methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate has a molecular weight of 527.78 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate is sourced from PubChem (CID 68700260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).