(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C23H21FO4 — CID 123178907

IUPAC(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccccc2F)cc1C1C(=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/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+
InChIKeyJTFPDPGTULBQJM-YTDWZJOKSA-N
MW380.42 g/mol
LogP4.21
Rot. Bonds4

About (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123178907) has the molecular formula C23H21FO4 and a molecular weight of 380.42 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123178907
Molecular FormulaC23H21FO4
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccccc2F)cc1C1C(=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/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+
InChIKeyJTFPDPGTULBQJM-YTDWZJOKSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123178907) is (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(Oc2ccccc2F)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JTFPDPGTULBQJM-YTDWZJOKSA-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/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+.
What are the key properties of (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 380.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123178907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).