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

C24H23FO3 — CID 58061548

IUPAC(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C24H23FO3/c1-2-13-5-8-18(28-17-9-6-16(25)7-10-17)12-19(13)22-23(26)20-14-3-4-15(11-14)21(20)24(22)27/h5-10,12,14-15,20-21,26H,2-4,11H2,1H3/t14-,15+,20-,21+/m0/s1
InChIKeyNBWSFNKBOMMSBT-XSRQCEPYSA-N
MW378.44 g/mol
LogP5.69
Rot. Bonds4

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

(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58061548) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58061548
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C24H23FO3/c1-2-13-5-8-18(28-17-9-6-16(25)7-10-17)12-19(13)22-23(26)20-14-3-4-15(11-14)21(20)24(22)27/h5-10,12,14-15,20-21,26H,2-4,11H2,1H3/t14-,15+,20-,21+/m0/s1
InChIKeyNBWSFNKBOMMSBT-XSRQCEPYSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58061548) is (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[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-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ccc(F)cc2)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is NBWSFNKBOMMSBT-XSRQCEPYSA-N. The full InChI is InChI=1S/C24H23FO3/c1-2-13-5-8-18(28-17-9-6-16(25)7-10-17)12-19(13)22-23(26)20-14-3-4-15(11-14)21(20)24(22)27/h5-10,12,14-15,20-21,26H,2-4,11H2,1H3/t14-,15+,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 378.44 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58061548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).