(3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one

C17H18F3NO3 — CID 10125925

IUPAC(3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
SMILESCC12CCC(C)(O1)[C@H]1C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C17H18F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-5,8,11-13,22H,6-7H2,1-2H3/t11-,12+,13?,15?,16?/m1/s1
InChIKeyVXTQKHFIODYXMK-JMDWFWQOSA-N
MW341.33 g/mol
LogP2.94
Rot. Bonds1

About (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one

(3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one (PubChem CID 10125925) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
PubChem CID10125925
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name(3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
SMILESCC12CCC(C)(O1)[C@H]1C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C17H18F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-5,8,11-13,22H,6-7H2,1-2H3/t11-,12+,13?,15?,16?/m1/s1
InChIKeyVXTQKHFIODYXMK-JMDWFWQOSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The IUPAC name of (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one (CID 10125925) is (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one.
What is the SMILES notation for (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The canonical SMILES for (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one is CC12CCC(C)(O1)[C@H]1C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The InChIKey is VXTQKHFIODYXMK-JMDWFWQOSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-5,8,11-13,22H,6-7H2,1-2H3/t11-,12+,13?,15?,16?/m1/s1.
What are the key properties of (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
(3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one has a molecular weight of 341.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-hydroxy-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one is sourced from PubChem (CID 10125925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).