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

C23H20F2O4 — CID 123634555

IUPAC(1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(Oc2cc(F)ccc2F)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H20F2O4/c1-10-7-13(28-17-9-12(24)3-4-14(17)25)8-11(2)18(10)21-22(26)19-15-5-6-16(29-15)20(19)23(21)27/h3-4,7-9,15-16,19-21H,5-6H2,1-2H3/t15-,16+,19-,20+,21?
InChIKeyKVFVAYBGQJLGJM-HQKNPNQUSA-N
MW398.41 g/mol
LogP4.40
Rot. Bonds3

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

(1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123634555) has the molecular formula C23H20F2O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123634555
Molecular FormulaC23H20F2O4
Molecular Weight398.41 g/mol
Exact Mass398.13
IUPAC Name(1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(Oc2cc(F)ccc2F)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H20F2O4/c1-10-7-13(28-17-9-12(24)3-4-14(17)25)8-11(2)18(10)21-22(26)19-15-5-6-16(29-15)20(19)23(21)27/h3-4,7-9,15-16,19-21H,5-6H2,1-2H3/t15-,16+,19-,20+,21?
InChIKeyKVFVAYBGQJLGJM-HQKNPNQUSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.40
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-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123634555) is (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(Oc2cc(F)ccc2F)cc(C)c1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KVFVAYBGQJLGJM-HQKNPNQUSA-N. The full InChI is InChI=1S/C23H20F2O4/c1-10-7-13(28-17-9-12(24)3-4-14(17)25)8-11(2)18(10)21-22(26)19-15-5-6-16(29-15)20(19)23(21)27/h3-4,7-9,15-16,19-21H,5-6H2,1-2H3/t15-,16+,19-,20+,21?.
What are the key properties of (1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 398.41 g/mol, XLogP of 4.40, 3 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-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123634555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).