methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate

C14H17NO5 — CID 102336749

IUPACmethyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@H]1C
InChIInChI=1S/C14H17NO5/c1-9-12(14(16)19-2)13(10-6-4-3-5-7-10)11(8-20-9)15(17)18/h3-7,9,11-13H,8H2,1-2H3/t9-,11+,12-,13-/m0/s1
InChIKeyWVEXIIDQKBGFLH-RYDUCSDGSA-N
MW279.29 g/mol
LogP1.62
Rot. Bonds3

About methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate

methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (PubChem CID 102336749) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
PubChem CID102336749
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@H]1C
InChIInChI=1S/C14H17NO5/c1-9-12(14(16)19-2)13(10-6-4-3-5-7-10)11(8-20-9)15(17)18/h3-7,9,11-13H,8H2,1-2H3/t9-,11+,12-,13-/m0/s1
InChIKeyWVEXIIDQKBGFLH-RYDUCSDGSA-N
XLogP1.62
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
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 methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (CID 102336749) is methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@H]1C.
What is the InChIKey of methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The InChIKey is WVEXIIDQKBGFLH-RYDUCSDGSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-12(14(16)19-2)13(10-6-4-3-5-7-10)11(8-20-9)15(17)18/h3-7,9,11-13H,8H2,1-2H3/t9-,11+,12-,13-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is sourced from PubChem (CID 102336749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).