3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate

C27H35F3O7S — CID 143835577

IUPAC3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCCO)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)COC3=CCCC(C(F)(F)F)=C3)[C@H](O)C[C@@H]2O)s1
InChIInChI=1S/C27H35F3O7S/c28-27(29,30)17-4-1-5-19(14-17)37-16-18(32)8-10-22-21(23(33)15-24(22)34)7-2-6-20-9-11-25(38-20)26(35)36-13-3-12-31/h5,8-11,14,18,21-24,31-34H,1-4,6-7,12-13,15-16H2/b10-8+/t18-,21-,22-,23+,24-/m1/s1
InChIKeyOUZSRYLEGAGREB-UJQPYKPASA-N
MW560.63 g/mol
LogP4.07
Rot. Bonds13

About 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate

3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 143835577) has the molecular formula C27H35F3O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID143835577
Molecular FormulaC27H35F3O7S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCCO)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)COC3=CCCC(C(F)(F)F)=C3)[C@H](O)C[C@@H]2O)s1
InChIInChI=1S/C27H35F3O7S/c28-27(29,30)17-4-1-5-19(14-17)37-16-18(32)8-10-22-21(23(33)15-24(22)34)7-2-6-20-9-11-25(38-20)26(35)36-13-3-12-31/h5,8-11,14,18,21-24,31-34H,1-4,6-7,12-13,15-16H2/b10-8+/t18-,21-,22-,23+,24-/m1/s1
InChIKeyOUZSRYLEGAGREB-UJQPYKPASA-N
XLogP4.07
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate (CID 143835577) is 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate is O=C(OCCCO)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)COC3=CCCC(C(F)(F)F)=C3)[C@H](O)C[C@@H]2O)s1.
What is the InChIKey of 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is OUZSRYLEGAGREB-UJQPYKPASA-N. The full InChI is InChI=1S/C27H35F3O7S/c28-27(29,30)17-4-1-5-19(14-17)37-16-18(32)8-10-22-21(23(33)15-24(22)34)7-2-6-20-9-11-25(38-20)26(35)36-13-3-12-31/h5,8-11,14,18,21-24,31-34H,1-4,6-7,12-13,15-16H2/b10-8+/t18-,21-,22-,23+,24-/m1/s1.
What are the key properties of 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 143835577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).