7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid

C26H33F3O5 — CID 70954434

IUPAC7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CCC(O)c2ccc3cccc(C(F)(F)F)c3c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H33F3O5/c27-26(28,29)21-8-5-6-16-10-11-17(14-20(16)21)22(30)13-12-19-18(23(31)15-24(19)32)7-3-1-2-4-9-25(33)34/h5-6,8,10-11,14,18-19,22-24,30-32H,1-4,7,9,12-13,15H2,(H,33,34)/t18-,19?,22?,23+,24-/m1/s1
InChIKeyTYTLNXWDRBIRHM-HIALMCOXSA-N
MW482.54 g/mol
LogP5.46
Rot. Bonds11

About 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid

7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid (PubChem CID 70954434) has the molecular formula C26H33F3O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
PubChem CID70954434
Molecular FormulaC26H33F3O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CCC(O)c2ccc3cccc(C(F)(F)F)c3c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H33F3O5/c27-26(28,29)21-8-5-6-16-10-11-17(14-20(16)21)22(30)13-12-19-18(23(31)15-24(19)32)7-3-1-2-4-9-25(33)34/h5-6,8,10-11,14,18-19,22-24,30-32H,1-4,7,9,12-13,15H2,(H,33,34)/t18-,19?,22?,23+,24-/m1/s1
InChIKeyTYTLNXWDRBIRHM-HIALMCOXSA-N
XLogP5.46
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid (CID 70954434) is 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(CCC(O)c2ccc3cccc(C(F)(F)F)c3c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid?
The InChIKey is TYTLNXWDRBIRHM-HIALMCOXSA-N. The full InChI is InChI=1S/C26H33F3O5/c27-26(28,29)21-8-5-6-16-10-11-17(14-20(16)21)22(30)13-12-19-18(23(31)15-24(19)32)7-3-1-2-4-9-25(33)34/h5-6,8,10-11,14,18-19,22-24,30-32H,1-4,7,9,12-13,15H2,(H,33,34)/t18-,19?,22?,23+,24-/m1/s1.
What are the key properties of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid?
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid has a molecular weight of 482.54 g/mol, XLogP of 5.46, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70954434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).