2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione

C16H14Cl3NO4 — CID 15252142

IUPAC2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione
SMILESCO[C@@]1(C)C[C@H](N2C(=O)c3ccccc3C2=O)C=C(C(Cl)(Cl)Cl)O1
InChIInChI=1S/C16H14Cl3NO4/c1-15(23-2)8-9(7-12(24-15)16(17,18)19)20-13(21)10-5-3-4-6-11(10)14(20)22/h3-7,9H,8H2,1-2H3/t9-,15-/m1/s1
InChIKeyBAAKIHCNIDJAOX-RFAUZJTJSA-N
MW390.65 g/mol
LogP3.69
Rot. Bonds2

About 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione

2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione (PubChem CID 15252142) has the molecular formula C16H14Cl3NO4 and a molecular weight of 390.65 g/mol. Its IUPAC name is 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione
PubChem CID15252142
Molecular FormulaC16H14Cl3NO4
Molecular Weight390.65 g/mol
Exact Mass389.00
IUPAC Name2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione
SMILESCO[C@@]1(C)C[C@H](N2C(=O)c3ccccc3C2=O)C=C(C(Cl)(Cl)Cl)O1
InChIInChI=1S/C16H14Cl3NO4/c1-15(23-2)8-9(7-12(24-15)16(17,18)19)20-13(21)10-5-3-4-6-11(10)14(20)22/h3-7,9H,8H2,1-2H3/t9-,15-/m1/s1
InChIKeyBAAKIHCNIDJAOX-RFAUZJTJSA-N
XLogP3.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione (CID 15252142) is 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione is CO[C@@]1(C)C[C@H](N2C(=O)c3ccccc3C2=O)C=C(C(Cl)(Cl)Cl)O1.
What is the InChIKey of 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione?
The InChIKey is BAAKIHCNIDJAOX-RFAUZJTJSA-N. The full InChI is InChI=1S/C16H14Cl3NO4/c1-15(23-2)8-9(7-12(24-15)16(17,18)19)20-13(21)10-5-3-4-6-11(10)14(20)22/h3-7,9H,8H2,1-2H3/t9-,15-/m1/s1.
What are the key properties of 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione?
2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione has a molecular weight of 390.65 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-methoxy-2-methyl-6-(trichloromethyl)-3,4-dihydropyran-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 15252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).