4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one

C28H27F3O11 — CID 57139203

IUPAC4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)[C@H](OC(=CC(=O)c2ccc3ccccc3c2)C(F)(F)F)O[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O
InChIInChI=1S/C28H27F3O11/c1-13(32)22(37)23-25(38,14(2)33)27(40,16(4)35)26(39,15(3)34)24(42-23)41-21(28(29,30)31)12-20(36)19-10-9-17-7-5-6-8-18(17)11-19/h5-13,23-24,32,38-40H,1-4H3/t13?,23-,24-,25+,26+,27+/m1/s1
InChIKeyCHXMJDUERBIZOU-DOQYRAPASA-N
MW596.51 g/mol
LogP1.12
Rot. Bonds9

About 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one

4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one (PubChem CID 57139203) has the molecular formula C28H27F3O11 and a molecular weight of 596.51 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one
PubChem CID57139203
Molecular FormulaC28H27F3O11
Molecular Weight596.51 g/mol
Exact Mass596.15
IUPAC Name4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)[C@H](OC(=CC(=O)c2ccc3ccccc3c2)C(F)(F)F)O[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O
InChIInChI=1S/C28H27F3O11/c1-13(32)22(37)23-25(38,14(2)33)27(40,16(4)35)26(39,15(3)34)24(42-23)41-21(28(29,30)31)12-20(36)19-10-9-17-7-5-6-8-18(17)11-19/h5-13,23-24,32,38-40H,1-4H3/t13?,23-,24-,25+,26+,27+/m1/s1
InChIKeyCHXMJDUERBIZOU-DOQYRAPASA-N
XLogP1.12
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one with MolForge

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Related Compounds

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(E)-1-naphthalen-2-ylpent-2-ene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one (CID 57139203) is 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one is CC(=O)[C@@]1(O)[C@](O)(C(C)=O)[C@H](OC(=CC(=O)c2ccc3ccccc3c2)C(F)(F)F)O[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O.
What is the InChIKey of 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one?
The InChIKey is CHXMJDUERBIZOU-DOQYRAPASA-N. The full InChI is InChI=1S/C28H27F3O11/c1-13(32)22(37)23-25(38,14(2)33)27(40,16(4)35)26(39,15(3)34)24(42-23)41-21(28(29,30)31)12-20(36)19-10-9-17-7-5-6-8-18(17)11-19/h5-13,23-24,32,38-40H,1-4H3/t13?,23-,24-,25+,26+,27+/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one?
4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one has a molecular weight of 596.51 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-naphthalen-2-yl-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxybut-2-en-1-one is sourced from PubChem (CID 57139203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).