1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate

C17H21NO7 — CID 102228882

IUPAC1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
SMILESCCOC(=O)C([C@H](CC(=O)C(=O)OC(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H21NO7/c1-4-24-17(21)15(18(22)23)13(12-8-6-5-7-9-12)10-14(19)16(20)25-11(2)3/h5-9,11,13,15H,4,10H2,1-3H3/t13-,15?/m1/s1
InChIKeyJTHGAXGYWSQEFQ-AFYYWNPRSA-N
MW351.36 g/mol
LogP1.89
Rot. Bonds9

About 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate

1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate (PubChem CID 102228882) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
PubChem CID102228882
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
SMILESCCOC(=O)C([C@H](CC(=O)C(=O)OC(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H21NO7/c1-4-24-17(21)15(18(22)23)13(12-8-6-5-7-9-12)10-14(19)16(20)25-11(2)3/h5-9,11,13,15H,4,10H2,1-3H3/t13-,15?/m1/s1
InChIKeyJTHGAXGYWSQEFQ-AFYYWNPRSA-N
XLogP1.89
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate?
The IUPAC name of 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate (CID 102228882) is 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate is CCOC(=O)C([C@H](CC(=O)C(=O)OC(C)C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate?
The InChIKey is JTHGAXGYWSQEFQ-AFYYWNPRSA-N. The full InChI is InChI=1S/C17H21NO7/c1-4-24-17(21)15(18(22)23)13(12-8-6-5-7-9-12)10-14(19)16(20)25-11(2)3/h5-9,11,13,15H,4,10H2,1-3H3/t13-,15?/m1/s1.
What are the key properties of 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate?
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate has a molecular weight of 351.36 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate is sourced from PubChem (CID 102228882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).