(2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol

C16H24N2O6 — CID 146550810

IUPAC(2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol
SMILESCO[C@H](/C(=N/OCc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H](C)O)C(C)C
InChIInChI=1S/C16H24N2O6/c1-10(2)16(23-4)14(15(20)11(3)19)17-24-9-12-5-7-13(8-6-12)18(21)22/h5-8,10-11,15-16,19-20H,9H2,1-4H3/b17-14+/t11-,15+,16+/m1/s1
InChIKeyIWUVLVCCVJTHNE-XGMOUBLCSA-N
MW340.38 g/mol
LogP1.88
Rot. Bonds9

About (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol

(2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol (PubChem CID 146550810) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol
PubChem CID146550810
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name(2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol
SMILESCO[C@H](/C(=N/OCc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H](C)O)C(C)C
InChIInChI=1S/C16H24N2O6/c1-10(2)16(23-4)14(15(20)11(3)19)17-24-9-12-5-7-13(8-6-12)18(21)22/h5-8,10-11,15-16,19-20H,9H2,1-4H3/b17-14+/t11-,15+,16+/m1/s1
InChIKeyIWUVLVCCVJTHNE-XGMOUBLCSA-N
XLogP1.88
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 23036888
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CID 52530036
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol
CID 139313609

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol?
The IUPAC name of (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol (CID 146550810) is (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol.
What is the SMILES notation for (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol?
The canonical SMILES for (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol is CO[C@H](/C(=N/OCc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H](C)O)C(C)C.
What is the InChIKey of (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol?
The InChIKey is IWUVLVCCVJTHNE-XGMOUBLCSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-10(2)16(23-4)14(15(20)11(3)19)17-24-9-12-5-7-13(8-6-12)18(21)22/h5-8,10-11,15-16,19-20H,9H2,1-4H3/b17-14+/t11-,15+,16+/m1/s1.
What are the key properties of (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol?
(2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol has a molecular weight of 340.38 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E,5S)-5-methoxy-6-methyl-4-[(4-nitrophenyl)methoxyimino]heptane-2,3-diol is sourced from PubChem (CID 146550810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).