(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile

C29H49NO5Si — CID 101411245

IUPAC(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile
SMILESC=CC[C@H](OCc1ccc(OC)cc1)[C@H](O[C@H](CO)CC#N)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H49NO5Si/c1-10-11-28(33-20-25-12-14-26(32-9)15-13-25)29(35-27(18-31)16-17-30)24(8)19-34-36(21(2)3,22(4)5)23(6)7/h10,12-15,21-24,27-29,31H,1,11,16,18-20H2,2-9H3/t24-,27-,28-,29+/m0/s1
InChIKeyJUARJOIYIYABET-HSNHEXMOSA-N
MW519.80 g/mol
LogP6.64
Rot. Bonds18

About (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile

(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile (PubChem CID 101411245) has the molecular formula C29H49NO5Si and a molecular weight of 519.80 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile
PubChem CID101411245
Molecular FormulaC29H49NO5Si
Molecular Weight519.80 g/mol
Exact Mass519.34
IUPAC Name(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile
SMILESC=CC[C@H](OCc1ccc(OC)cc1)[C@H](O[C@H](CO)CC#N)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H49NO5Si/c1-10-11-28(33-20-25-12-14-26(32-9)15-13-25)29(35-27(18-31)16-17-30)24(8)19-34-36(21(2)3,22(4)5)23(6)7/h10,12-15,21-24,27-29,31H,1,11,16,18-20H2,2-9H3/t24-,27-,28-,29+/m0/s1
InChIKeyJUARJOIYIYABET-HSNHEXMOSA-N
XLogP6.64
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.80
LogP ≤ 56.64
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'}

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Related Compounds

(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxymethoxymethyl]-4-tri(propan-2-yl)silyloxyhept-6-en-2-ol
CID 10552181
[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate
CID 134973540
(E,2R,3R,6S,7S,8R,9S,10S)-11-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,6,8,10-tetramethyl-9-phenylmethoxy-1-tri(propan-2-yl)silyloxyundec-4-en-3-ol
CID 53494607
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-trimethylsilylpent-4-yn-1-ol
CID 166591836
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
methyl (E,5R)-5-[(4-methoxyphenyl)methoxy]-7-tri(propan-2-yl)silyloxyhept-2-enoate
CID 24905826

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile?
The IUPAC name of (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile (CID 101411245) is (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile.
What is the SMILES notation for (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile?
The canonical SMILES for (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile is C=CC[C@H](OCc1ccc(OC)cc1)[C@H](O[C@H](CO)CC#N)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile?
The InChIKey is JUARJOIYIYABET-HSNHEXMOSA-N. The full InChI is InChI=1S/C29H49NO5Si/c1-10-11-28(33-20-25-12-14-26(32-9)15-13-25)29(35-27(18-31)16-17-30)24(8)19-34-36(21(2)3,22(4)5)23(6)7/h10,12-15,21-24,27-29,31H,1,11,16,18-20H2,2-9H3/t24-,27-,28-,29+/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile?
(3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile has a molecular weight of 519.80 g/mol, XLogP of 6.64, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-[(2S,3R,4S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxybutanenitrile is sourced from PubChem (CID 101411245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).