methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate

C25H36F3NO5 — CID 90764886

IUPACmethyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate
SMILESCOC(=O)CCC=CCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H36F3NO5/c1-34-24(32)10-5-3-2-4-9-21-20(22(29-33)16-23(21)31)14-13-19(30)12-11-17-7-6-8-18(15-17)25(26,27)28/h2-3,6-8,15,19-23,29-31,33H,4-5,9-14,16H2,1H3/t19-,20+,21+,22?,23-/m0/s1
InChIKeyDQVXLFJBXPIWRA-QLYHNFIXSA-N
MW487.56 g/mol
LogP4.41
Rot. Bonds13

About methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate

methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate (PubChem CID 90764886) has the molecular formula C25H36F3NO5 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate
PubChem CID90764886
Molecular FormulaC25H36F3NO5
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Namemethyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate
SMILESCOC(=O)CCC=CCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H36F3NO5/c1-34-24(32)10-5-3-2-4-9-21-20(22(29-33)16-23(21)31)14-13-19(30)12-11-17-7-6-8-18(15-17)25(26,27)28/h2-3,6-8,15,19-23,29-31,33H,4-5,9-14,16H2,1H3/t19-,20+,21+,22?,23-/m0/s1
InChIKeyDQVXLFJBXPIWRA-QLYHNFIXSA-N
XLogP4.41
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate (CID 90764886) is methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate is COC(=O)CCC=CCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate?
The InChIKey is DQVXLFJBXPIWRA-QLYHNFIXSA-N. The full InChI is InChI=1S/C25H36F3NO5/c1-34-24(32)10-5-3-2-4-9-21-20(22(29-33)16-23(21)31)14-13-19(30)12-11-17-7-6-8-18(15-17)25(26,27)28/h2-3,6-8,15,19-23,29-31,33H,4-5,9-14,16H2,1H3/t19-,20+,21+,22?,23-/m0/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate?
methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate has a molecular weight of 487.56 g/mol, XLogP of 4.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 90764886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).