methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate

C32H51NO7Si2 — CID 46899658

IUPACmethyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate
SMILESCOC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)C[C@@H](CC(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H51NO7Si2/c1-31(2,3)41(10,11)39-24(23-28(35)33(7)38-9)22-27(34)29(30(36)37-8)40-42(32(4,5)6,25-18-14-12-15-19-25)26-20-16-13-17-21-26/h12-21,24,27,29,34H,22-23H2,1-11H3/t24-,27+,29-/m0/s1
InChIKeyFVUCRWRVWPLFHJ-HWUUJZMBSA-N
MW617.93 g/mol
LogP4.66
Rot. Bonds13

About methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate

methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate (PubChem CID 46899658) has the molecular formula C32H51NO7Si2 and a molecular weight of 617.93 g/mol. Its IUPAC name is methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate
PubChem CID46899658
Molecular FormulaC32H51NO7Si2
Molecular Weight617.93 g/mol
Exact Mass617.32
IUPAC Namemethyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate
SMILESCOC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)C[C@@H](CC(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H51NO7Si2/c1-31(2,3)41(10,11)39-24(23-28(35)33(7)38-9)22-27(34)29(30(36)37-8)40-42(32(4,5)6,25-18-14-12-15-19-25)26-20-16-13-17-21-26/h12-21,24,27,29,34H,22-23H2,1-11H3/t24-,27+,29-/m0/s1
InChIKeyFVUCRWRVWPLFHJ-HWUUJZMBSA-N
XLogP4.66
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.93
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate?
The IUPAC name of methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate (CID 46899658) is methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate.
What is the SMILES notation for methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate?
The canonical SMILES for methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate is COC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)C[C@@H](CC(=O)N(C)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate?
The InChIKey is FVUCRWRVWPLFHJ-HWUUJZMBSA-N. The full InChI is InChI=1S/C32H51NO7Si2/c1-31(2,3)41(10,11)39-24(23-28(35)33(7)38-9)22-27(34)29(30(36)37-8)40-42(32(4,5)6,25-18-14-12-15-19-25)26-20-16-13-17-21-26/h12-21,24,27,29,34H,22-23H2,1-11H3/t24-,27+,29-/m0/s1.
What are the key properties of methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate?
methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate has a molecular weight of 617.93 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-7-[methoxy(methyl)amino]-7-oxoheptanoate is sourced from PubChem (CID 46899658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).