(2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid

C28H41N3O5Si2 — CID 10816614

IUPAC(2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](C(=O)O)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H41N3O5Si2/c1-27(2,3)37(7,8)36-24-22(35-25(26(32)33)23(24)30-31-29)19-34-38(28(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-25H,19H2,1-8H3,(H,32,33)/t22-,23-,24-,25-/m0/s1
InChIKeyTZYVYZYQEQVHRR-QORCZRPOSA-N
MW555.82 g/mol
LogP5.48
Rot. Bonds9

About (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid

(2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid (PubChem CID 10816614) has the molecular formula C28H41N3O5Si2 and a molecular weight of 555.82 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
PubChem CID10816614
Molecular FormulaC28H41N3O5Si2
Molecular Weight555.82 g/mol
Exact Mass555.26
IUPAC Name(2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](C(=O)O)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H41N3O5Si2/c1-27(2,3)37(7,8)36-24-22(35-25(26(32)33)23(24)30-31-29)19-34-38(28(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-25H,19H2,1-8H3,(H,32,33)/t22-,23-,24-,25-/m0/s1
InChIKeyTZYVYZYQEQVHRR-QORCZRPOSA-N
XLogP5.48
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid (CID 10816614) is (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](C(=O)O)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid?
The InChIKey is TZYVYZYQEQVHRR-QORCZRPOSA-N. The full InChI is InChI=1S/C28H41N3O5Si2/c1-27(2,3)37(7,8)36-24-22(35-25(26(32)33)23(24)30-31-29)19-34-38(28(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-25H,19H2,1-8H3,(H,32,33)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid?
(2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid has a molecular weight of 555.82 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 10816614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).