(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal

C33H45NO3Si — CID 11180121

IUPAC(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]([C@@H](CCC=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H45NO3Si/c1-33(2,3)38(4,5)37-27-31(32(22-15-23-35)36-26-30-20-13-8-14-21-30)34(24-28-16-9-6-10-17-28)25-29-18-11-7-12-19-29/h6-14,16-21,23,31-32H,15,22,24-27H2,1-5H3/t31-,32+/m0/s1
InChIKeySOYYRSQMROWPSN-AJQTZOPKSA-N
MW531.81 g/mol
LogP7.64
Rot. Bonds15

About (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal

(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal (PubChem CID 11180121) has the molecular formula C33H45NO3Si and a molecular weight of 531.81 g/mol. Its IUPAC name is (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal.

Molecular Properties

Compound Name(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
PubChem CID11180121
Molecular FormulaC33H45NO3Si
Molecular Weight531.81 g/mol
Exact Mass531.32
IUPAC Name(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]([C@@H](CCC=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H45NO3Si/c1-33(2,3)38(4,5)37-27-31(32(22-15-23-35)36-26-30-20-13-8-14-21-30)34(24-28-16-9-6-10-17-28)25-29-18-11-7-12-19-29/h6-14,16-21,23,31-32H,15,22,24-27H2,1-5H3/t31-,32+/m0/s1
InChIKeySOYYRSQMROWPSN-AJQTZOPKSA-N
XLogP7.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one
CID 44632350
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
CID 11212824
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-yl]carbamate
CID 174054099
benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate
CID 24800995
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743
tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane
CID 102308416

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal?
The IUPAC name of (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal (CID 11180121) is (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal.
What is the SMILES notation for (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal?
The canonical SMILES for (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal is CC(C)(C)[Si](C)(C)OC[C@@H]([C@@H](CCC=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal?
The InChIKey is SOYYRSQMROWPSN-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H45NO3Si/c1-33(2,3)38(4,5)37-27-31(32(22-15-23-35)36-26-30-20-13-8-14-21-30)34(24-28-16-9-6-10-17-28)25-29-18-11-7-12-19-29/h6-14,16-21,23,31-32H,15,22,24-27H2,1-5H3/t31-,32+/m0/s1.
What are the key properties of (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal?
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal has a molecular weight of 531.81 g/mol, XLogP of 7.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal is sourced from PubChem (CID 11180121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).