(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol

C22H39NO4Si — CID 101374560

IUPAC(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](NCc2ccccc2)[C@H](O)[C@H]1CO
InChIInChI=1S/C22H39NO4Si/c1-21(2,3)28(6,7)26-15-18-19(23-13-16-11-9-8-10-12-16)20(25)17(14-24)22(4,5)27-18/h8-12,17-20,23-25H,13-15H2,1-7H3/t17-,18-,19-,20-/m1/s1
InChIKeyFEIIRMRPPVCAQO-UAFMIMERSA-N
MW409.64 g/mol
LogP3.31
Rot. Bonds7

About (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol

(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol (PubChem CID 101374560) has the molecular formula C22H39NO4Si and a molecular weight of 409.64 g/mol. Its IUPAC name is (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol
PubChem CID101374560
Molecular FormulaC22H39NO4Si
Molecular Weight409.64 g/mol
Exact Mass409.26
IUPAC Name(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](NCc2ccccc2)[C@H](O)[C@H]1CO
InChIInChI=1S/C22H39NO4Si/c1-21(2,3)28(6,7)26-15-18-19(23-13-16-11-9-8-10-12-16)20(25)17(14-24)22(4,5)27-18/h8-12,17-20,23-25H,13-15H2,1-7H3/t17-,18-,19-,20-/m1/s1
InChIKeyFEIIRMRPPVCAQO-UAFMIMERSA-N
XLogP3.31
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 102276966
5-(Benzylamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-3,4-diol
CID 11726488
(2S,3R,4R,5S)-5-(benzylamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-3,4-diol
CID 57723944
(2S,3S,4R,5S)-5-(benzylamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-3,4-diol
CID 57723956
(2S,3S,4S,5R)-5-(benzylamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-3,4-diol
CID 57723957
(2R,3S,4S)-3,4,5-tributoxy-2-[[(1R)-1-phenylethyl]amino]pentan-1-ol
CID 117669428
2-(Benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol
CID 123904869
(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol
CID 138705943
1-[4-Benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-2-methylmorpholin-2-yl]propan-2-ol
CID 144753194
(2R)-2-(benzylamino)-2-[(2S,6R)-4,4-dimethyl-2-tetradecyl-1,5-dioxaspiro[2.3]hexan-6-yl]ethanol
CID 145585104
(2S,3S,4S,5R)-5-(benzylamino)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)oxane-3,4-diol
CID 173116480

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol?
The IUPAC name of (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol (CID 101374560) is (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol.
What is the SMILES notation for (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol?
The canonical SMILES for (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol is CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](NCc2ccccc2)[C@H](O)[C@H]1CO.
What is the InChIKey of (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol?
The InChIKey is FEIIRMRPPVCAQO-UAFMIMERSA-N. The full InChI is InChI=1S/C22H39NO4Si/c1-21(2,3)28(6,7)26-15-18-19(23-13-16-11-9-8-10-12-16)20(25)17(14-24)22(4,5)27-18/h8-12,17-20,23-25H,13-15H2,1-7H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol?
(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol has a molecular weight of 409.64 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 101374560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).