[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate

C18H16F3NO5 — CID 90690568

IUPAC[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3NO5/c1-9(23)26-8-17-6-5-12(27-17)13-14(17)16(25)22(15(13)24)11-4-2-3-10(7-11)18(19,20)21/h2-4,7,12,24-25H,5-6,8H2,1H3/t12-,17-/m1/s1
InChIKeyUMIAIXJYPAOPON-SJKOYZFVSA-N
MW383.32 g/mol
LogP3.53
Rot. Bonds3

About [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate

[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate (PubChem CID 90690568) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
PubChem CID90690568
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Name[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3NO5/c1-9(23)26-8-17-6-5-12(27-17)13-14(17)16(25)22(15(13)24)11-4-2-3-10(7-11)18(19,20)21/h2-4,7,12,24-25H,5-6,8H2,1H3/t12-,17-/m1/s1
InChIKeyUMIAIXJYPAOPON-SJKOYZFVSA-N
XLogP3.53
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate?
The IUPAC name of [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate (CID 90690568) is [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate?
The canonical SMILES for [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H](O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate?
The InChIKey is UMIAIXJYPAOPON-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-9(23)26-8-17-6-5-12(27-17)13-14(17)16(25)22(15(13)24)11-4-2-3-10(7-11)18(19,20)21/h2-4,7,12,24-25H,5-6,8H2,1H3/t12-,17-/m1/s1.
What are the key properties of [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate?
[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate has a molecular weight of 383.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate is sourced from PubChem (CID 90690568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).