(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol

C13H25NO5Si — CID 102359701

IUPAC(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2O[C@H](C[C@H]2O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C13H25NO5Si/c1-13(2,3)20(4,5)18-7-8-11(14(16)17)10-6-9(15)12(8)19-10/h8-12,15H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyRNANRZZAVJTHOK-LZQZFOIKSA-N
MW303.43 g/mol
LogP1.80
Rot. Bonds4

About (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol

(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 102359701) has the molecular formula C13H25NO5Si and a molecular weight of 303.43 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID102359701
Molecular FormulaC13H25NO5Si
Molecular Weight303.43 g/mol
Exact Mass303.15
IUPAC Name(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2O[C@H](C[C@H]2O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C13H25NO5Si/c1-13(2,3)20(4,5)18-7-8-11(14(16)17)10-6-9(15)12(8)19-10/h8-12,15H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyRNANRZZAVJTHOK-LZQZFOIKSA-N
XLogP1.80
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

trans-(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropan-1-amine
CID 15042667
(3S,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(iodomethyl)oxolan-3-ol
CID 10595438
(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
CID 10546950
tert-butyl-[[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]-dimethylsilane
CID 11176597
cis-(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethylcyclopentan-1-ol
CID 59483083
(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-ol
CID 10767871
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate
CID 11733315
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10647029
(3aR,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 58182336
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 54150328
(3aR,7R,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 15546792
[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopropyl]methanol
CID 11160591

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol (CID 102359701) is (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol is CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2O[C@H](C[C@H]2O)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is RNANRZZAVJTHOK-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H25NO5Si/c1-13(2,3)20(4,5)18-7-8-11(14(16)17)10-6-9(15)12(8)19-10/h8-12,15H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol?
(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 303.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 102359701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).