[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate

C30H39N3O7Si — CID 101273596

IUPAC[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate
SMILESC=CCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C30H39N3O7Si/c1-6-19-37-29-26(32-33-31)28(40-25(35)18-17-21(2)34)27(36)24(39-29)20-38-41(30(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h6-16,24,26-29,36H,1,17-20H2,2-5H3/t24-,26-,27-,28-,29-/m1/s1
InChIKeyFALUAJBFBKJSAZ-SRUILXRCSA-N
MW581.74 g/mol
LogP3.81
Rot. Bonds13

About [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate

[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate (PubChem CID 101273596) has the molecular formula C30H39N3O7Si and a molecular weight of 581.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate
PubChem CID101273596
Molecular FormulaC30H39N3O7Si
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate
SMILESC=CCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C30H39N3O7Si/c1-6-19-37-29-26(32-33-31)28(40-25(35)18-17-21(2)34)27(36)24(39-29)20-38-41(30(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h6-16,24,26-29,36H,1,17-20H2,2-5H3/t24-,26-,27-,28-,29-/m1/s1
InChIKeyFALUAJBFBKJSAZ-SRUILXRCSA-N
XLogP3.81
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 57712811
[(3R,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 57712837
[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate
CID 58679017
[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 59624115
(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 59624121
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 59765608
[(3R,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 59765611
[(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 70995860
[(3S,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 71072338
(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-ol
CID 71072339
[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 89172694
[(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 91018934

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate (CID 101273596) is [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate is C=CCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate?
The InChIKey is FALUAJBFBKJSAZ-SRUILXRCSA-N. The full InChI is InChI=1S/C30H39N3O7Si/c1-6-19-37-29-26(32-33-31)28(40-25(35)18-17-21(2)34)27(36)24(39-29)20-38-41(30(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h6-16,24,26-29,36H,1,17-20H2,2-5H3/t24-,26-,27-,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate?
[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate has a molecular weight of 581.74 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 101273596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).