(2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one

C23H40F2O4Si — CID 102166930

IUPAC(2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@H](C)[C@@H](C[C@H]1OC(=O)C=CC1(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40F2O4Si/c1-10-11-12-16(2)21(27-7)17(3)18(29-30(8,9)22(4,5)6)15-19-23(24,25)14-13-20(26)28-19/h10-11,13-14,16-19,21H,12,15H2,1-9H3/b11-10+/t16-,17+,18+,19+,21+/m0/s1
InChIKeyISBIJEFEZHVITC-FQUBSSJBSA-N
MW446.65 g/mol
LogP6.14
Rot. Bonds10

About (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one

(2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one (PubChem CID 102166930) has the molecular formula C23H40F2O4Si and a molecular weight of 446.65 g/mol. Its IUPAC name is (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one
PubChem CID102166930
Molecular FormulaC23H40F2O4Si
Molecular Weight446.65 g/mol
Exact Mass446.27
IUPAC Name(2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@H](C)[C@@H](C[C@H]1OC(=O)C=CC1(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40F2O4Si/c1-10-11-12-16(2)21(27-7)17(3)18(29-30(8,9)22(4,5)6)15-19-23(24,25)14-13-20(26)28-19/h10-11,13-14,16-19,21H,12,15H2,1-9H3/b11-10+/t16-,17+,18+,19+,21+/m0/s1
InChIKeyISBIJEFEZHVITC-FQUBSSJBSA-N
XLogP6.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?
The IUPAC name of (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one (CID 102166930) is (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one.
What is the SMILES notation for (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?
The canonical SMILES for (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one is C/C=C/C[C@H](C)[C@@H](OC)[C@H](C)[C@@H](C[C@H]1OC(=O)C=CC1(F)F)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?
The InChIKey is ISBIJEFEZHVITC-FQUBSSJBSA-N. The full InChI is InChI=1S/C23H40F2O4Si/c1-10-11-12-16(2)21(27-7)17(3)18(29-30(8,9)22(4,5)6)15-19-23(24,25)14-13-20(26)28-19/h10-11,13-14,16-19,21H,12,15H2,1-9H3/b11-10+/t16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one?
(2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one has a molecular weight of 446.65 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,2R,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3,3-difluoro-2H-pyran-6-one is sourced from PubChem (CID 102166930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).