[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate

C24H35F3O6 — CID 89109855

IUPAC[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
SMILESC=CC/C(=C\CC(OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)C(C)C=C)C(C)=O)C(F)(F)F
InChIInChI=1S/C24H35F3O6/c1-8-10-17(24(25,26)27)11-12-18(16(5)28)33-20(30)13-19(29)23(6,7)22(32)15(4)21(31)14(3)9-2/h8-9,11,14-15,18-19,21,29,31H,1-2,10,12-13H2,3-7H3/b17-11+/t14?,15-,18?,19+,21+/m1/s1
InChIKeyATZKWZORAUSXDZ-XONLFONBSA-N
MW476.53 g/mol
LogP4.11
Rot. Bonds14

About [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate

[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate (PubChem CID 89109855) has the molecular formula C24H35F3O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Name[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
PubChem CID89109855
Molecular FormulaC24H35F3O6
Molecular Weight476.53 g/mol
Exact Mass476.24
IUPAC Name[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
SMILESC=CC/C(=C\CC(OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)C(C)C=C)C(C)=O)C(F)(F)F
InChIInChI=1S/C24H35F3O6/c1-8-10-17(24(25,26)27)11-12-18(16(5)28)33-20(30)13-19(29)23(6,7)22(32)15(4)21(31)14(3)9-2/h8-9,11,14-15,18-19,21,29,31H,1-2,10,12-13H2,3-7H3/b17-11+/t14?,15-,18?,19+,21+/m1/s1
InChIKeyATZKWZORAUSXDZ-XONLFONBSA-N
XLogP4.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The IUPAC name of [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate (CID 89109855) is [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate.
What is the SMILES notation for [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The canonical SMILES for [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate is C=CC/C(=C\CC(OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)C(C)C=C)C(C)=O)C(F)(F)F.
What is the InChIKey of [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The InChIKey is ATZKWZORAUSXDZ-XONLFONBSA-N. The full InChI is InChI=1S/C24H35F3O6/c1-8-10-17(24(25,26)27)11-12-18(16(5)28)33-20(30)13-19(29)23(6,7)22(32)15(4)21(31)14(3)9-2/h8-9,11,14-15,18-19,21,29,31H,1-2,10,12-13H2,3-7H3/b17-11+/t14?,15-,18?,19+,21+/m1/s1.
What are the key properties of [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate has a molecular weight of 476.53 g/mol, XLogP of 4.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate is sourced from PubChem (CID 89109855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).