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

C15H19NO6 — CID 102336755

IUPACmethyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)OC
InChIInChI=1S/C15H19NO6/c1-15(21-3)13(14(17)20-2)12(10-7-5-4-6-8-10)11(9-22-15)16(18)19/h4-8,11-13H,9H2,1-3H3/t11-,12+,13+,15+/m1/s1
InChIKeyHWEVEFTZNZFGJS-OSFYFWSMSA-N
MW309.32 g/mol
LogP1.60
Rot. Bonds4

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

methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (PubChem CID 102336755) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
PubChem CID102336755
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)OC
InChIInChI=1S/C15H19NO6/c1-15(21-3)13(14(17)20-2)12(10-7-5-4-6-8-10)11(9-22-15)16(18)19/h4-8,11-13H,9H2,1-3H3/t11-,12+,13+,15+/m1/s1
InChIKeyHWEVEFTZNZFGJS-OSFYFWSMSA-N
XLogP1.60
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate (CID 102336755) is methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])CO[C@]1(C)OC.
What is the InChIKey of methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
The InChIKey is HWEVEFTZNZFGJS-OSFYFWSMSA-N. The full InChI is InChI=1S/C15H19NO6/c1-15(21-3)13(14(17)20-2)12(10-7-5-4-6-8-10)11(9-22-15)16(18)19/h4-8,11-13H,9H2,1-3H3/t11-,12+,13+,15+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate?
methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate is sourced from PubChem (CID 102336755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).