(1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C24H21F3O5 — CID 58061497

IUPAC(1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C24H21F3O5/c1-2-12-3-4-15(30-13-5-7-14(8-6-13)32-24(25,26)27)11-16(12)19-22(28)20-17-9-10-18(31-17)21(20)23(19)29/h3-8,11,17-18,20-21,28H,2,9-10H2,1H3/t17-,18+,20+,21-/m0/s1
InChIKeyFKSRQCNKOSPBJR-ZSXPUABSSA-N
MW446.42 g/mol
LogP5.59
Rot. Bonds5

About (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58061497) has the molecular formula C24H21F3O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58061497
Molecular FormulaC24H21F3O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name(1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C24H21F3O5/c1-2-12-3-4-15(30-13-5-7-14(8-6-13)32-24(25,26)27)11-16(12)19-22(28)20-17-9-10-18(31-17)21(20)23(19)29/h3-8,11,17-18,20-21,28H,2,9-10H2,1H3/t17-,18+,20+,21-/m0/s1
InChIKeyFKSRQCNKOSPBJR-ZSXPUABSSA-N
XLogP5.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58061497) is (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is FKSRQCNKOSPBJR-ZSXPUABSSA-N. The full InChI is InChI=1S/C24H21F3O5/c1-2-12-3-4-15(30-13-5-7-14(8-6-13)32-24(25,26)27)11-16(12)19-22(28)20-17-9-10-18(31-17)21(20)23(19)29/h3-8,11,17-18,20-21,28H,2,9-10H2,1H3/t17-,18+,20+,21-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 446.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58061497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).