6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol

C11H21NO5 — CID 170054834

IUPAC6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol
SMILESCC(C)(C)C1OC(O)C(O)C([N+](=O)[O-])C1(C)C
InChIInChI=1S/C11H21NO5/c1-10(2,3)9-11(4,5)7(12(15)16)6(13)8(14)17-9/h6-9,13-14H,1-5H3
InChIKeyKARXZCLXXFAKPZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.78
Rot. Bonds1

About 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol

6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol (PubChem CID 170054834) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol.

Molecular Properties

Compound Name6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol
PubChem CID170054834
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol
SMILESCC(C)(C)C1OC(O)C(O)C([N+](=O)[O-])C1(C)C
InChIInChI=1S/C11H21NO5/c1-10(2,3)9-11(4,5)7(12(15)16)6(13)8(14)17-9/h6-9,13-14H,1-5H3
InChIKeyKARXZCLXXFAKPZ-UHFFFAOYSA-N
XLogP0.78
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134895585
(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol
CID 130456522
2-nitrooxirane-2,3-diol
CID 156688555
(2R,3S,5S,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol
CID 71037473
N-[[(6R)-5,6-dihydroxy-4-nitrooxan-2-yl]methyl]-4,4-dimethylpentanamide
CID 162181645
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol
CID 100995947
3,4-ditert-butyloxolane-2,5-diol
CID 149499592
2,2-dimethylpropane trinitrate
CID 18674756
(3S,4S)-oxolane-2,3,4,5-tetrol
CID 89085944
5-tert-butyl-6-(hydroxymethyl)oxane-2,3,4-triol
CID 131967102

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol?
The IUPAC name of 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol (CID 170054834) is 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol.
What is the SMILES notation for 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol?
The canonical SMILES for 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol is CC(C)(C)C1OC(O)C(O)C([N+](=O)[O-])C1(C)C.
What is the InChIKey of 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol?
The InChIKey is KARXZCLXXFAKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-10(2,3)9-11(4,5)7(12(15)16)6(13)8(14)17-9/h6-9,13-14H,1-5H3.
What are the key properties of 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol?
6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol has a molecular weight of 247.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5,5-dimethyl-4-nitrooxane-2,3-diol is sourced from PubChem (CID 170054834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).