(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid

C16H29N3O7Si — CID 11373064

IUPAC(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)[C@H](N=[N+]=[N-])C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H29N3O7Si/c1-15(2,3)27(6,7)26-11-10(9(20)8(13(21)22)18-19-17)23-14-12(11)24-16(4,5)25-14/h8-12,14,20H,1-7H3,(H,21,22)/t8-,9-,10+,11+,12+,14+/m0/s1
InChIKeyIPZATFGLTPJDLQ-IPKGDQBGSA-N
MW403.51 g/mol
LogP2.38
Rot. Bonds6

About (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid

(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid (PubChem CID 11373064) has the molecular formula C16H29N3O7Si and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
PubChem CID11373064
Molecular FormulaC16H29N3O7Si
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)[C@H](N=[N+]=[N-])C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H29N3O7Si/c1-15(2,3)27(6,7)26-11-10(9(20)8(13(21)22)18-19-17)23-14-12(11)24-16(4,5)25-14/h8-12,14,20H,1-7H3,(H,21,22)/t8-,9-,10+,11+,12+,14+/m0/s1
InChIKeyIPZATFGLTPJDLQ-IPKGDQBGSA-N
XLogP2.38
TPSA143.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid?
The IUPAC name of (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid (CID 11373064) is (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid.
What is the SMILES notation for (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid?
The canonical SMILES for (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid is CC1(C)O[C@H]2O[C@H]([C@@H](O)[C@H](N=[N+]=[N-])C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid?
The InChIKey is IPZATFGLTPJDLQ-IPKGDQBGSA-N. The full InChI is InChI=1S/C16H29N3O7Si/c1-15(2,3)27(6,7)26-11-10(9(20)8(13(21)22)18-19-17)23-14-12(11)24-16(4,5)25-14/h8-12,14,20H,1-7H3,(H,21,22)/t8-,9-,10+,11+,12+,14+/m0/s1.
What are the key properties of (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid?
(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid has a molecular weight of 403.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid is sourced from PubChem (CID 11373064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).