(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol

C32H53NO2Si — CID 56931429

IUPAC(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol
SMILESCCCCCCCCC[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H53NO2Si/c1-7-8-9-10-11-12-19-24-31(34)30(27-35-36(5,6)32(2,3)4)33(25-28-20-15-13-16-21-28)26-29-22-17-14-18-23-29/h13-18,20-23,30-31,34H,7-12,19,24-27H2,1-6H3/t30-,31+/m1/s1
InChIKeyRPBCDVFGRQJVSR-JSOSNVBQSA-N
MW511.87 g/mol
LogP8.58
Rot. Bonds17

About (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol

(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol (PubChem CID 56931429) has the molecular formula C32H53NO2Si and a molecular weight of 511.87 g/mol. Its IUPAC name is (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol.

Molecular Properties

Compound Name(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol
PubChem CID56931429
Molecular FormulaC32H53NO2Si
Molecular Weight511.87 g/mol
Exact Mass511.38
IUPAC Name(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol
SMILESCCCCCCCCC[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H53NO2Si/c1-7-8-9-10-11-12-19-24-31(34)30(27-35-36(5,6)32(2,3)4)33(25-28-20-15-13-16-21-28)26-29-22-17-14-18-23-29/h13-18,20-23,30-31,34H,7-12,19,24-27H2,1-6H3/t30-,31+/m1/s1
InChIKeyRPBCDVFGRQJVSR-JSOSNVBQSA-N
XLogP8.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.87
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7019180
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CID 9883791
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(4-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 15389575
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(2-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 15389574
(betaR)-beta-[Bis(phenylmethyl)amino]benzenepropanol
CID 16217014
(2S,4R)-1-benzyl-2-hydroxymethyl-4-(t-butyldimethylsilyloxy)pyrrolidine
CID 11099295
[(2S,4R)-1-benzyl-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methanol
CID 16680156
(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol
CID 53343213
(1R,2S,7R)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
CID 139092364
(3R,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
CID 10782330
[(2S,3R)-1-benzyl-3-phenylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 102014997

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol?
The IUPAC name of (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol (CID 56931429) is (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol.
What is the SMILES notation for (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol?
The canonical SMILES for (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol is CCCCCCCCC[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol?
The InChIKey is RPBCDVFGRQJVSR-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H53NO2Si/c1-7-8-9-10-11-12-19-24-31(34)30(27-35-36(5,6)32(2,3)4)33(25-28-20-15-13-16-21-28)26-29-22-17-14-18-23-29/h13-18,20-23,30-31,34H,7-12,19,24-27H2,1-6H3/t30-,31+/m1/s1.
What are the key properties of (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol?
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol has a molecular weight of 511.87 g/mol, XLogP of 8.58, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)dodecan-3-ol is sourced from PubChem (CID 56931429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).