ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate

C18H20F3NO7 — CID 118351411

IUPACethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](c2ccc(C(F)(F)F)cc2)C[C@](O)(C(C)=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C18H20F3NO7/c1-3-29-15(24)17(26)9-12(8-16(25,10(2)23)14(17)22(27)28)11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14,25-26H,3,8-9H2,1-2H3/t12-,14-,16+,17+/m1/s1
InChIKeyYDSRJLUTBVCYQD-IRWJRLHMSA-N
MW419.35 g/mol
LogP1.84
Rot. Bonds5

About ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate

ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 118351411) has the molecular formula C18H20F3NO7 and a molecular weight of 419.35 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
PubChem CID118351411
Molecular FormulaC18H20F3NO7
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Nameethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](c2ccc(C(F)(F)F)cc2)C[C@](O)(C(C)=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C18H20F3NO7/c1-3-29-15(24)17(26)9-12(8-16(25,10(2)23)14(17)22(27)28)11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14,25-26H,3,8-9H2,1-2H3/t12-,14-,16+,17+/m1/s1
InChIKeyYDSRJLUTBVCYQD-IRWJRLHMSA-N
XLogP1.84
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate (CID 118351411) is ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate is CCOC(=O)[C@]1(O)C[C@H](c2ccc(C(F)(F)F)cc2)C[C@](O)(C(C)=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is YDSRJLUTBVCYQD-IRWJRLHMSA-N. The full InChI is InChI=1S/C18H20F3NO7/c1-3-29-15(24)17(26)9-12(8-16(25,10(2)23)14(17)22(27)28)11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14,25-26H,3,8-9H2,1-2H3/t12-,14-,16+,17+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate?
ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 419.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5R)-3-acetyl-1,3-dihydroxy-2-nitro-5-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118351411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).