1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol

C26H35N3O5Si — CID 154620980

IUPAC1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESCC(O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C26H35N3O5Si/c1-18(30)26(22(28-29-27)21-23(34-26)33-25(5,6)32-21)17-31-35(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23,30H,17H2,1-6H3/t18?,21-,22+,23+,26+/m1/s1
InChIKeyNLLFHGYTGPEEFZ-SWRUUUGQSA-N
MW497.67 g/mol
LogP3.87
Rot. Bonds7

About 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol

1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol (PubChem CID 154620980) has the molecular formula C26H35N3O5Si and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol.

Molecular Properties

Compound Name1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
PubChem CID154620980
Molecular FormulaC26H35N3O5Si
Molecular Weight497.67 g/mol
Exact Mass497.23
IUPAC Name1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESCC(O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C26H35N3O5Si/c1-18(30)26(22(28-29-27)21-23(34-26)33-25(5,6)32-21)17-31-35(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23,30H,17H2,1-6H3/t18?,21-,22+,23+,26+/m1/s1
InChIKeyNLLFHGYTGPEEFZ-SWRUUUGQSA-N
XLogP3.87
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-3,4,5-triol
CID 139255092
(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-hydroxypropyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 10648651
[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 15858554
[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methanol
CID 20675276
(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a,6a-tetramethyl-6H-furo[2,3-d][1,3]dioxol-5-ol
CID 21099590
(2S,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxy-hydroxymethyl]oxolan-2-ol
CID 57266863
(1S)-1-[(2S,3S,4R)-3-azido-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]ethane-1,2-diol
CID 57551944
(3R,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol
CID 57712764
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 57720426
[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2-methyl-2-methyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 57745418
[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 57745419
2-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
CID 57796035

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol?
The IUPAC name of 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol (CID 154620980) is 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol.
What is the SMILES notation for 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol?
The canonical SMILES for 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol is CC(O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol?
The InChIKey is NLLFHGYTGPEEFZ-SWRUUUGQSA-N. The full InChI is InChI=1S/C26H35N3O5Si/c1-18(30)26(22(28-29-27)21-23(34-26)33-25(5,6)32-21)17-31-35(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23,30H,17H2,1-6H3/t18?,21-,22+,23+,26+/m1/s1.
What are the key properties of 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol?
1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol has a molecular weight of 497.67 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol is sourced from PubChem (CID 154620980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).