(2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C28H43NO4Si — CID 22869110

IUPAC(2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO[Si](CCC(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H43NO4Si/c1-5-6-18-29-24(20-30)26(31)27(32)25(29)21-33-34(19-17-28(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,24-27,30-32H,5-6,17-21H2,1-4H3/t24-,25-,26-,27-/m1/s1
InChIKeyHRQHXHPGXCJDFC-FPCALVHFSA-N
MW485.74 g/mol
LogP2.77
Rot. Bonds11

About (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 22869110) has the molecular formula C28H43NO4Si and a molecular weight of 485.74 g/mol. Its IUPAC name is (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID22869110
Molecular FormulaC28H43NO4Si
Molecular Weight485.74 g/mol
Exact Mass485.30
IUPAC Name(2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO[Si](CCC(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H43NO4Si/c1-5-6-18-29-24(20-30)26(31)27(32)25(29)21-33-34(19-17-28(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,24-27,30-32H,5-6,17-21H2,1-4H3/t24-,25-,26-,27-/m1/s1
InChIKeyHRQHXHPGXCJDFC-FPCALVHFSA-N
XLogP2.77
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.74
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 22869110) is (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO[Si](CCC(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is HRQHXHPGXCJDFC-FPCALVHFSA-N. The full InChI is InChI=1S/C28H43NO4Si/c1-5-6-18-29-24(20-30)26(31)27(32)25(29)21-33-34(19-17-28(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,24-27,30-32H,5-6,17-21H2,1-4H3/t24-,25-,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 485.74 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-1-butyl-2-[[3,3-dimethylbutyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 22869110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).