methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate

C40H64O6Si2 — CID 134846358

IUPACmethyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
SMILESC=C[C@H](C)[C@H](O)C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CC(=O)OC)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H64O6Si2/c1-12-30(2)37(41)28-34(45-47(10,11)39(3,4)5)27-33(26-31-20-19-21-32(44-31)29-38(42)43-9)46-48(40(6,7)8,35-22-15-13-16-23-35)36-24-17-14-18-25-36/h12-18,22-25,30-34,37,41H,1,19-21,26-29H2,2-11H3/t30-,31-,32+,33+,34-,37+/m0/s1
InChIKeyQOPSOXSSZDWMNK-YBSNDBGFSA-N
MW697.12 g/mol
LogP8.18
Rot. Bonds16

About methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate

methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate (PubChem CID 134846358) has the molecular formula C40H64O6Si2 and a molecular weight of 697.12 g/mol. Its IUPAC name is methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
PubChem CID134846358
Molecular FormulaC40H64O6Si2
Molecular Weight697.12 g/mol
Exact Mass696.42
IUPAC Namemethyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
SMILESC=C[C@H](C)[C@H](O)C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CC(=O)OC)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H64O6Si2/c1-12-30(2)37(41)28-34(45-47(10,11)39(3,4)5)27-33(26-31-20-19-21-32(44-31)29-38(42)43-9)46-48(40(6,7)8,35-22-15-13-16-23-35)36-24-17-14-18-25-36/h12-18,22-25,30-34,37,41H,1,19-21,26-29H2,2-11H3/t30-,31-,32+,33+,34-,37+/m0/s1
InChIKeyQOPSOXSSZDWMNK-YBSNDBGFSA-N
XLogP8.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate (CID 134846358) is methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate is C=C[C@H](C)[C@H](O)C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CC(=O)OC)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
The InChIKey is QOPSOXSSZDWMNK-YBSNDBGFSA-N. The full InChI is InChI=1S/C40H64O6Si2/c1-12-30(2)37(41)28-34(45-47(10,11)39(3,4)5)27-33(26-31-20-19-21-32(44-31)29-38(42)43-9)46-48(40(6,7)8,35-22-15-13-16-23-35)36-24-17-14-18-25-36/h12-18,22-25,30-34,37,41H,1,19-21,26-29H2,2-11H3/t30-,31-,32+,33+,34-,37+/m0/s1.
What are the key properties of methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate has a molecular weight of 697.12 g/mol, XLogP of 8.18, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate is sourced from PubChem (CID 134846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).