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

C23H21FO4 — CID 58061451

IUPAC(1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccccc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21FO4/c1-2-12-7-8-13(27-16-6-4-3-5-15(16)24)11-14(12)19-22(25)20-17-9-10-18(28-17)21(20)23(19)26/h3-8,11,17-18,20-21,25H,2,9-10H2,1H3/t17-,18+,20+,21-/m0/s1
InChIKeyLVZJGUMYIOYGDX-ZSXPUABSSA-N
MW380.42 g/mol
LogP4.83
Rot. Bonds4

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

(1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58061451) has the molecular formula C23H21FO4 and a molecular weight of 380.42 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)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-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58061451
Molecular FormulaC23H21FO4
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name(1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccccc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21FO4/c1-2-12-7-8-13(27-16-6-4-3-5-15(16)24)11-14(12)19-22(25)20-17-9-10-18(28-17)21(20)23(19)26/h3-8,11,17-18,20-21,25H,2,9-10H2,1H3/t17-,18+,20+,21-/m0/s1
InChIKeyLVZJGUMYIOYGDX-ZSXPUABSSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)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-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58061451) is (1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)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-(2-fluorophenoxy)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-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ccccc2F)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-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is LVZJGUMYIOYGDX-ZSXPUABSSA-N. The full InChI is InChI=1S/C23H21FO4/c1-2-12-7-8-13(27-16-6-4-3-5-15(16)24)11-14(12)19-22(25)20-17-9-10-18(28-17)21(20)23(19)26/h3-8,11,17-18,20-21,25H,2,9-10H2,1H3/t17-,18+,20+,21-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 380.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58061451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).