[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C14H25N3O5Si — CID 71180018

IUPAC[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC1[C@H](N=[N+]=[N-])C2OC[C@@H](O2)[C@H]1CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C14H25N3O5Si/c1-8(18)21-12-9(6-14(2,3)23(4,5)19)10-7-20-13(22-10)11(12)16-17-15/h9-13,19H,6-7H2,1-5H3/t9-,10-,11+,12?,13?/m1/s1
InChIKeyCNDCXAHWZOTENH-VFPQWFPESA-N
MW343.46 g/mol
LogP2.34
Rot. Bonds5

About [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 71180018) has the molecular formula C14H25N3O5Si and a molecular weight of 343.46 g/mol. Its IUPAC name is [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID71180018
Molecular FormulaC14H25N3O5Si
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC1[C@H](N=[N+]=[N-])C2OC[C@@H](O2)[C@H]1CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C14H25N3O5Si/c1-8(18)21-12-9(6-14(2,3)23(4,5)19)10-7-20-13(22-10)11(12)16-17-15/h9-13,19H,6-7H2,1-5H3/t9-,10-,11+,12?,13?/m1/s1
InChIKeyCNDCXAHWZOTENH-VFPQWFPESA-N
XLogP2.34
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.34
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'}

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Related Compounds

(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10059542
(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 140547975
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
CID 10491818
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
CID 11675770
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
CID 46223400
[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 122532646

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 71180018) is [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)OC1[C@H](N=[N+]=[N-])C2OC[C@@H](O2)[C@H]1CC(C)(C)[Si](C)(C)O.
What is the InChIKey of [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is CNDCXAHWZOTENH-VFPQWFPESA-N. The full InChI is InChI=1S/C14H25N3O5Si/c1-8(18)21-12-9(6-14(2,3)23(4,5)19)10-7-20-13(22-10)11(12)16-17-15/h9-13,19H,6-7H2,1-5H3/t9-,10-,11+,12?,13?/m1/s1.
What are the key properties of [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 343.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 71180018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).