(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

C22H39NO5Si — CID 14704936

IUPAC(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
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CO)NCc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H39NO5Si/c1-21(2,3)29(6,7)26-15-18-20(28-22(4,5)27-18)19(25)17(14-24)23-13-16-11-9-8-10-12-16/h8-12,17-20,23-25H,13-15H2,1-7H3/t17-,18+,19-,20-/m1/s1
InChIKeyRLAUWFDIIPYHIB-IYWMVGAKSA-N
MW425.64 g/mol
LogP3.04
Rot. Bonds9

About (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

(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 (PubChem CID 14704936) has the molecular formula C22H39NO5Si and a molecular weight of 425.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14704936
Molecular FormulaC22H39NO5Si
Molecular Weight425.64 g/mol
Exact Mass425.26
IUPAC Name(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
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CO)NCc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H39NO5Si/c1-21(2,3)29(6,7)26-15-18-20(28-22(4,5)27-18)19(25)17(14-24)23-13-16-11-9-8-10-12-16/h8-12,17-20,23-25H,13-15H2,1-7H3/t17-,18+,19-,20-/m1/s1
InChIKeyRLAUWFDIIPYHIB-IYWMVGAKSA-N
XLogP3.04
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314712
(2R,3S,4S,5R)-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585224
(2R,3S,4S,5R)-2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585241
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585404
(2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol
CID 72836876
N-Benzyllactosamine
CID 129653504
N-benzylchitosan
CID 129848233
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960394
(3S,6R)-5-butoxy-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 68397073
(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 70912550
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]([C@H](O)[C@@H](CO)NCc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (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?
The InChIKey is RLAUWFDIIPYHIB-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H39NO5Si/c1-21(2,3)29(6,7)26-15-18-20(28-22(4,5)27-18)19(25)17(14-24)23-13-16-11-9-8-10-12-16/h8-12,17-20,23-25H,13-15H2,1-7H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.64 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14704936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).