(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C22H19Cl2NO4 — CID 88576256

IUPAC(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C22H19Cl2NO4/c1-2-10-3-4-12(28-22-14(24)7-11(23)9-25-22)8-13(10)17-20(26)18-15-5-6-16(29-15)19(18)21(17)27/h3-4,7-9,15-16,18-19,26H,2,5-6H2,1H3/t15-,16+,18-,19+/m0/s1
InChIKeyHIWVDEWKRBCAPO-OGWHTMIXSA-N
MW432.30 g/mol
LogP5.39
Rot. Bonds4

About (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 88576256) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID88576256
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Name(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C22H19Cl2NO4/c1-2-10-3-4-12(28-22-14(24)7-11(23)9-25-22)8-13(10)17-20(26)18-15-5-6-16(29-15)19(18)21(17)27/h3-4,7-9,15-16,18-19,26H,2,5-6H2,1H3/t15-,16+,18-,19+/m0/s1
InChIKeyHIWVDEWKRBCAPO-OGWHTMIXSA-N
XLogP5.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Related Compounds

(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 88576181
2-chloro-4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]benzonitrile
CID 58061543
(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 88576254
4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061447
(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
2-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]cyclopentene-1,3-diol
CID 130180863
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 147942266
(2S,6R)-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 153010999
(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 173478607
(1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58061452
(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061053
(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070849

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 88576256) is (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is HIWVDEWKRBCAPO-OGWHTMIXSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c1-2-10-3-4-12(28-22-14(24)7-11(23)9-25-22)8-13(10)17-20(26)18-15-5-6-16(29-15)19(18)21(17)27/h3-4,7-9,15-16,18-19,26H,2,5-6H2,1H3/t15-,16+,18-,19+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 432.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 88576256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).