methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate

C20H23F2NO4 — CID 121475775

IUPACmethyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(C)cn3)[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C20H23F2NO4/c1-11-5-6-14(23-9-11)7-8-15-12(2)20(21,22)10-19(17(24)26-4)16(15)13(3)27-18(19)25/h5-9,12-13,15-16H,10H2,1-4H3/b8-7+/t12-,13+,15-,16-,19+/m0/s1
InChIKeyJGUBZWBZHKICEB-QAKJQOGTSA-N
MW379.40 g/mol
LogP3.42
Rot. Bonds3

About methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate

methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate (PubChem CID 121475775) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
PubChem CID121475775
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Namemethyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(C)cn3)[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C20H23F2NO4/c1-11-5-6-14(23-9-11)7-8-15-12(2)20(21,22)10-19(17(24)26-4)16(15)13(3)27-18(19)25/h5-9,12-13,15-16H,10H2,1-4H3/b8-7+/t12-,13+,15-,16-,19+/m0/s1
InChIKeyJGUBZWBZHKICEB-QAKJQOGTSA-N
XLogP3.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate with MolForge

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Related Compounds

(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 59110457
1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
CID 121335529
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335514
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
CID 130206715
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
CID 11518761
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 143025700
methyl 4-(5-methyl-2-pyridinyl)but-3-enoate
CID 170500370

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
The IUPAC name of methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate (CID 121475775) is methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate is COC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(C)cn3)[C@@H]1[C@@H](C)OC2=O.
What is the InChIKey of methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
The InChIKey is JGUBZWBZHKICEB-QAKJQOGTSA-N. The full InChI is InChI=1S/C20H23F2NO4/c1-11-5-6-14(23-9-11)7-8-15-12(2)20(21,22)10-19(17(24)26-4)16(15)13(3)27-18(19)25/h5-9,12-13,15-16H,10H2,1-4H3/b8-7+/t12-,13+,15-,16-,19+/m0/s1.
What are the key properties of methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate?
methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate has a molecular weight of 379.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate is sourced from PubChem (CID 121475775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).