(2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one

C17H26F2O4 — CID 46180274

IUPAC(2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=CC1(F)F
InChIInChI=1S/C17H26F2O4/c1-5-6-7-11(2)16(22-4)12(3)13(20)10-14-17(18,19)9-8-15(21)23-14/h5-6,8-9,11-14,16,20H,7,10H2,1-4H3/b6-5+/t11-,12-,13+,14-,16+/m0/s1
InChIKeyQXUAHMMXXFBABJ-SJIBOVSCSA-N
MW332.39 g/mol
LogP3.11
Rot. Bonds8

About (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one

(2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one (PubChem CID 46180274) has the molecular formula C17H26F2O4 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one
PubChem CID46180274
Molecular FormulaC17H26F2O4
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=CC1(F)F
InChIInChI=1S/C17H26F2O4/c1-5-6-7-11(2)16(22-4)12(3)13(20)10-14-17(18,19)9-8-15(21)23-14/h5-6,8-9,11-14,16,20H,7,10H2,1-4H3/b6-5+/t11-,12-,13+,14-,16+/m0/s1
InChIKeyQXUAHMMXXFBABJ-SJIBOVSCSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one?
The IUPAC name of (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one (CID 46180274) is (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one.
What is the SMILES notation for (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one?
The canonical SMILES for (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=CC1(F)F.
What is the InChIKey of (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one?
The InChIKey is QXUAHMMXXFBABJ-SJIBOVSCSA-N. The full InChI is InChI=1S/C17H26F2O4/c1-5-6-7-11(2)16(22-4)12(3)13(20)10-14-17(18,19)9-8-15(21)23-14/h5-6,8-9,11-14,16,20H,7,10H2,1-4H3/b6-5+/t11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one?
(2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one has a molecular weight of 332.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2H-pyran-6-one is sourced from PubChem (CID 46180274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).