propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate

C37H53NO6Si — CID 102208366

IUPACpropan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate
SMILESCO[C@@H](C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](CC#N)O1)C[C@H]1O[C@H](C(=O)OC(C)C)CC[C@@H]1C
InChIInChI=1S/C37H53NO6Si/c1-26(2)41-36(39)34-19-18-27(3)35(43-34)25-29(40-7)23-30-24-31(22-28(42-30)20-21-38)44-45(37(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,26-31,34-35H,18-20,22-25H2,1-7H3/t27-,28-,29-,30+,31-,34-,35+/m0/s1
InChIKeySXGCGWXLYOBPJT-BRNHLELSSA-N
MW635.92 g/mol
LogP6.32
Rot. Bonds12

About propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate

propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate (PubChem CID 102208366) has the molecular formula C37H53NO6Si and a molecular weight of 635.92 g/mol. Its IUPAC name is propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate
PubChem CID102208366
Molecular FormulaC37H53NO6Si
Molecular Weight635.92 g/mol
Exact Mass635.36
IUPAC Namepropan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate
SMILESCO[C@@H](C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](CC#N)O1)C[C@H]1O[C@H](C(=O)OC(C)C)CC[C@@H]1C
InChIInChI=1S/C37H53NO6Si/c1-26(2)41-36(39)34-19-18-27(3)35(43-34)25-29(40-7)23-30-24-31(22-28(42-30)20-21-38)44-45(37(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,26-31,34-35H,18-20,22-25H2,1-7H3/t27-,28-,29-,30+,31-,34-,35+/m0/s1
InChIKeySXGCGWXLYOBPJT-BRNHLELSSA-N
XLogP6.32
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
CID 11764367
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile
CID 171719158
1-[(2S,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]-3-[(2R,3S,6S)-6-[(E,2S)-5,5-dimethyl-2-tri(propan-2-yl)silyloxyhex-3-enyl]-3-methyloxan-2-yl]propan-2-one
CID 101201670
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
1-O-methyl 2-O-(2-methylpropyl) 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 67213573
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
(1R,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 66918652

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate?
The IUPAC name of propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate (CID 102208366) is propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate is CO[C@@H](C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](CC#N)O1)C[C@H]1O[C@H](C(=O)OC(C)C)CC[C@@H]1C.
What is the InChIKey of propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate?
The InChIKey is SXGCGWXLYOBPJT-BRNHLELSSA-N. The full InChI is InChI=1S/C37H53NO6Si/c1-26(2)41-36(39)34-19-18-27(3)35(43-34)25-29(40-7)23-30-24-31(22-28(42-30)20-21-38)44-45(37(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,26-31,34-35H,18-20,22-25H2,1-7H3/t27-,28-,29-,30+,31-,34-,35+/m0/s1.
What are the key properties of propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate?
propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate has a molecular weight of 635.92 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate is sourced from PubChem (CID 102208366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).