3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile

C33H38ClNO4Si — CID 11203959

IUPAC3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
SMILESCC(C)(C)[Si](O[C@H]1CO[C@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H]1CCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38ClNO4Si/c1-33(2,3)40(28-14-6-4-7-15-28,29-16-8-5-9-17-29)39-32-24-38-31(30(32)18-11-21-35)20-19-26(36)23-37-27-13-10-12-25(34)22-27/h4-10,12-17,19-20,22,26,30-32,36H,11,18,23-24H2,1-3H3/b20-19+/t26-,30-,31-,32+/m1/s1
InChIKeyZQLHBKJNRCURMB-WJTAJUILSA-N
MW576.21 g/mol
LogP5.90
Rot. Bonds11

About 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile

3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile (PubChem CID 11203959) has the molecular formula C33H38ClNO4Si and a molecular weight of 576.21 g/mol. Its IUPAC name is 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
PubChem CID11203959
Molecular FormulaC33H38ClNO4Si
Molecular Weight576.21 g/mol
Exact Mass575.23
IUPAC Name3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
SMILESCC(C)(C)[Si](O[C@H]1CO[C@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H]1CCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38ClNO4Si/c1-33(2,3)40(28-14-6-4-7-15-28,29-16-8-5-9-17-29)39-32-24-38-31(30(32)18-11-21-35)20-19-26(36)23-37-27-13-10-12-25(34)22-27/h4-10,12-17,19-20,22,26,30-32,36H,11,18,23-24H2,1-3H3/b20-19+/t26-,30-,31-,32+/m1/s1
InChIKeyZQLHBKJNRCURMB-WJTAJUILSA-N
XLogP5.90
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.21
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol
CID 59096175
propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
CID 90826277
(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
CID 139710033
propan-2-yl 8-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate
CID 75010332
(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
CID 10604440
propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
CID 57072356
(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157221
3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 59906159
(2Z,5E)-7-[(2R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hepta-2,5-dienoic acid
CID 6435211
4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
CID 18718299
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22951510
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
The IUPAC name of 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile (CID 11203959) is 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile is CC(C)(C)[Si](O[C@H]1CO[C@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H]1CCC#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
The InChIKey is ZQLHBKJNRCURMB-WJTAJUILSA-N. The full InChI is InChI=1S/C33H38ClNO4Si/c1-33(2,3)40(28-14-6-4-7-15-28,29-16-8-5-9-17-29)39-32-24-38-31(30(32)18-11-21-35)20-19-26(36)23-37-27-13-10-12-25(34)22-27/h4-10,12-17,19-20,22,26,30-32,36H,11,18,23-24H2,1-3H3/b20-19+/t26-,30-,31-,32+/m1/s1.
What are the key properties of 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile has a molecular weight of 576.21 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile is sourced from PubChem (CID 11203959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).