(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile

C28H40N2O2SSi — CID 15336978

IUPAC(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile
SMILESC/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CC#N)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H40N2O2SSi/c1-21(12-11-13-22(2)26(20-30)32-34(6,7)28(3,4)5)25-18-23(16-17-29)19-27(31-25)33-24-14-9-8-10-15-24/h8-15,21,23,25-27H,16,18-19H2,1-7H3/b12-11+,22-13+/t21-,23-,25-,26?,27+/m1/s1
InChIKeyGZSRYMGIDOPCOE-SYAOELHQSA-N
MW496.79 g/mol
LogP7.87
Rot. Bonds9

About (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile

(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile (PubChem CID 15336978) has the molecular formula C28H40N2O2SSi and a molecular weight of 496.79 g/mol. Its IUPAC name is (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile
PubChem CID15336978
Molecular FormulaC28H40N2O2SSi
Molecular Weight496.79 g/mol
Exact Mass496.26
IUPAC Name(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile
SMILESC/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CC#N)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H40N2O2SSi/c1-21(12-11-13-22(2)26(20-30)32-34(6,7)28(3,4)5)25-18-23(16-17-29)19-27(31-25)33-24-14-9-8-10-15-24/h8-15,21,23,25-27H,16,18-19H2,1-7H3/b12-11+,22-13+/t21-,23-,25-,26?,27+/m1/s1
InChIKeyGZSRYMGIDOPCOE-SYAOELHQSA-N
XLogP7.87
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile with MolForge

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Related Compounds

(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 10938065
(3E,5E,7R)-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
CID 10961448
(3E,5E,7R)-7-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-3-methyl-2-trimethylsilyloxyocta-3,5-dienenitrile
CID 10963544
(2R,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 11047492
[(2R)-2-[(2S,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]propoxy]-tri(propan-2-yl)silane
CID 72198925
(2S,3S,4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 101994295
(2R,3S,4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 101994296

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile?
The IUPAC name of (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile (CID 15336978) is (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile.
What is the SMILES notation for (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile?
The canonical SMILES for (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile is C/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CC#N)C[C@H](Sc2ccccc2)O1)C(C#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile?
The InChIKey is GZSRYMGIDOPCOE-SYAOELHQSA-N. The full InChI is InChI=1S/C28H40N2O2SSi/c1-21(12-11-13-22(2)26(20-30)32-34(6,7)28(3,4)5)25-18-23(16-17-29)19-27(31-25)33-24-14-9-8-10-15-24/h8-15,21,23,25-27H,16,18-19H2,1-7H3/b12-11+,22-13+/t21-,23-,25-,26?,27+/m1/s1.
What are the key properties of (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile?
(3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile has a molecular weight of 496.79 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,4R,6S)-4-(cyanomethyl)-6-phenylsulfanyloxan-2-yl]-3-methylocta-3,5-dienenitrile is sourced from PubChem (CID 15336978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).