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

C24H21F3O5 — CID 123762256

IUPAC(1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1C(=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/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+
InChIKeyCEMHYQQJLVBWDV-YTDWZJOKSA-N
MW446.42 g/mol
LogP4.97
Rot. Bonds5

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

(1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123762256) has the molecular formula C24H21F3O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123762256
Molecular FormulaC24H21F3O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name(1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1C(=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/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+
InChIKeyCEMHYQQJLVBWDV-YTDWZJOKSA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123762256) is (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CEMHYQQJLVBWDV-YTDWZJOKSA-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/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+.
What are the key properties of (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 446.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123762256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).