1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone

C14H17NO5 — CID 102336745

IUPAC1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C14H17NO5/c1-9(16)13-12(10-6-4-3-5-7-10)11(15(18)19)8-20-14(13,2)17/h3-7,11-13,17H,8H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyJDDMRARLIZQFRO-RQJABVFESA-N
MW279.29 g/mol
LogP1.36
Rot. Bonds3

About 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone

1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone (PubChem CID 102336745) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone
PubChem CID102336745
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C14H17NO5/c1-9(16)13-12(10-6-4-3-5-7-10)11(15(18)19)8-20-14(13,2)17/h3-7,11-13,17H,8H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyJDDMRARLIZQFRO-RQJABVFESA-N
XLogP1.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone (CID 102336745) is 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone is CC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O.
What is the InChIKey of 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone?
The InChIKey is JDDMRARLIZQFRO-RQJABVFESA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(16)13-12(10-6-4-3-5-7-10)11(15(18)19)8-20-14(13,2)17/h3-7,11-13,17H,8H2,1-2H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone?
1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone has a molecular weight of 279.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone is sourced from PubChem (CID 102336745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).