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

C26H23NO4 — CID 58061527

IUPAC(1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc3ccccc3n2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C26H23NO4/c1-2-14-7-9-16(30-21-12-8-15-5-3-4-6-18(15)27-21)13-17(14)22-25(28)23-19-10-11-20(31-19)24(23)26(22)29/h3-9,12-13,19-20,23-24,28H,2,10-11H2,1H3/t19-,20+,23-,24+/m1/s1
InChIKeyJIKXNHGDKOOLTB-JDBUVZGPSA-N
MW413.47 g/mol
LogP5.23
Rot. Bonds4

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

(1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58061527) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58061527
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc3ccccc3n2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C26H23NO4/c1-2-14-7-9-16(30-21-12-8-15-5-3-4-6-18(15)27-21)13-17(14)22-25(28)23-19-10-11-20(31-19)24(23)26(22)29/h3-9,12-13,19-20,23-24,28H,2,10-11H2,1H3/t19-,20+,23-,24+/m1/s1
InChIKeyJIKXNHGDKOOLTB-JDBUVZGPSA-N
XLogP5.23
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58061527) is (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ccc3ccccc3n2)cc1C1=C(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-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is JIKXNHGDKOOLTB-JDBUVZGPSA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-14-7-9-16(30-21-12-8-15-5-3-4-6-18(15)27-21)13-17(14)22-25(28)23-19-10-11-20(31-19)24(23)26(22)29/h3-9,12-13,19-20,23-24,28H,2,10-11H2,1H3/t19-,20+,23-,24+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 413.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).