[(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol

C13H27N3O3Si — CID 101386785

IUPAC[(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H](CN=[N+]=[N-])[C@@H](CO)O1
InChIInChI=1S/C13H27N3O3Si/c1-12(2,3)20(13(4,5)6)18-9-10(7-15-16-14)11(8-17)19-20/h10-11,17H,7-9H2,1-6H3/t10-,11+/m0/s1
InChIKeyODWCEQLIYBNJRZ-WDEREUQCSA-N
MW301.46 g/mol
LogP3.36
Rot. Bonds3

About [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol

[(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol (PubChem CID 101386785) has the molecular formula C13H27N3O3Si and a molecular weight of 301.46 g/mol. Its IUPAC name is [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol
PubChem CID101386785
Molecular FormulaC13H27N3O3Si
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name[(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H](CN=[N+]=[N-])[C@@H](CO)O1
InChIInChI=1S/C13H27N3O3Si/c1-12(2,3)20(13(4,5)6)18-9-10(7-15-16-14)11(8-17)19-20/h10-11,17H,7-9H2,1-6H3/t10-,11+/m0/s1
InChIKeyODWCEQLIYBNJRZ-WDEREUQCSA-N
XLogP3.36
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[(4R)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol
CID 131875975
[(4aR,6R,7R,7aR)-6-azido-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 122403252
(2S,3S,4S,5R,6S)-2-(azidomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008658
2-(1,3-diazido-2-methylpropan-2-yl)oxirane
CID 141350336
(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078200
2-(azidomethyl)-1,3-dioxolane
CID 19934523
[(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
CID 21456550
(2R,3S,4S)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 54037403
[(2R,3R,4R,5R,6R)-6-[[(4aR,6S,7S,7aR)-2,2-ditert-butyl-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate
CID 71515281
[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 11362490
3-azido-2-(azidomethyl)-2-methylpropan-1-ol
CID 14128692
(2S,4R)-2-(azidomethyl)-4-(trifluoromethyl)oxolane
CID 125456426

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol?
The IUPAC name of [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol (CID 101386785) is [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol?
The canonical SMILES for [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H](CN=[N+]=[N-])[C@@H](CO)O1.
What is the InChIKey of [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol?
The InChIKey is ODWCEQLIYBNJRZ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H27N3O3Si/c1-12(2,3)20(13(4,5)6)18-9-10(7-15-16-14)11(8-17)19-20/h10-11,17H,7-9H2,1-6H3/t10-,11+/m0/s1.
What are the key properties of [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol?
[(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol has a molecular weight of 301.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(azidomethyl)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]methanol is sourced from PubChem (CID 101386785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).