(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol

C31H49NO6Si — CID 10393021

IUPAC(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol
SMILESCOCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H49NO6Si/c1-30(2,3)39(7,8)36-22-27-29(38-31(4,5)37-27)28(35-23-34-6)26(21-33)32(19-24-15-11-9-12-16-24)20-25-17-13-10-14-18-25/h9-18,26-29,33H,19-23H2,1-8H3/t26-,27+,28-,29-/m1/s1
InChIKeyXRZTZIMSGIMNOJ-VJLHXPKFSA-N
MW559.82 g/mol
LogP5.58
Rot. Bonds14

About (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol

(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol (PubChem CID 10393021) has the molecular formula C31H49NO6Si and a molecular weight of 559.82 g/mol. Its IUPAC name is (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol.

Molecular Properties

Compound Name(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol
PubChem CID10393021
Molecular FormulaC31H49NO6Si
Molecular Weight559.82 g/mol
Exact Mass559.33
IUPAC Name(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol
SMILESCOCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H49NO6Si/c1-30(2,3)39(7,8)36-22-27-29(38-31(4,5)37-27)28(35-23-34-6)26(21-33)32(19-24-15-11-9-12-16-24)20-25-17-13-10-14-18-25/h9-18,26-29,33H,19-23H2,1-8H3/t26-,27+,28-,29-/m1/s1
InChIKeyXRZTZIMSGIMNOJ-VJLHXPKFSA-N
XLogP5.58
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 7203907
(4R)-3-benzyl-4-[(1S)-1-hydroxy-2-[(2R,4S,6S)-6-methoxy-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethyl]-1,3-oxazolidin-2-one
CID 11092579
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
1-Dibenzylamino-1-deoxy-4,5-O-isopropylidene-beta-D-\ fructopyranose
CID 11418138
(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
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
(3S,5R)-1-benzyl-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]pyrrolidin-3-ol
CID 16752966
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
2-benzyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,6-dihydrooxazin-4-ol
CID 134833764
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
CID 134969948

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol?
The IUPAC name of (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol (CID 10393021) is (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol.
What is the SMILES notation for (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol?
The canonical SMILES for (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol is COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol?
The InChIKey is XRZTZIMSGIMNOJ-VJLHXPKFSA-N. The full InChI is InChI=1S/C31H49NO6Si/c1-30(2,3)39(7,8)36-22-27-29(38-31(4,5)37-27)28(35-23-34-6)26(21-33)32(19-24-15-11-9-12-16-24)20-25-17-13-10-14-18-25/h9-18,26-29,33H,19-23H2,1-8H3/t26-,27+,28-,29-/m1/s1.
What are the key properties of (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol?
(2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol has a molecular weight of 559.82 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)-3-(methoxymethoxy)propan-1-ol is sourced from PubChem (CID 10393021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).