[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate

C27H27ClFNO5 — CID 58070856

IUPAC[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(Oc2ncc(Cl)cc2F)cc(C)c1C1=C(OC(=O)C(C)(C)C)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C27H27ClFNO5/c1-12-8-15(33-25-16(29)10-14(28)11-30-25)9-13(2)19(12)22-23(31)20-17-6-7-18(34-17)21(20)24(22)35-26(32)27(3,4)5/h8-11,17-18,20-21H,6-7H2,1-5H3/t17-,18+,20+,21-/m1/s1
InChIKeyODAJGCSCRPKPFW-YXYSEUPNSA-N
MW499.97 g/mol
LogP5.96
Rot. Bonds4

About [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate

[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (PubChem CID 58070856) has the molecular formula C27H27ClFNO5 and a molecular weight of 499.97 g/mol. Its IUPAC name is [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
PubChem CID58070856
Molecular FormulaC27H27ClFNO5
Molecular Weight499.97 g/mol
Exact Mass499.16
IUPAC Name[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(Oc2ncc(Cl)cc2F)cc(C)c1C1=C(OC(=O)C(C)(C)C)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C27H27ClFNO5/c1-12-8-15(33-25-16(29)10-14(28)11-30-25)9-13(2)19(12)22-23(31)20-17-6-7-18(34-17)21(20)24(22)35-26(32)27(3,4)5/h8-11,17-18,20-21H,6-7H2,1-5H3/t17-,18+,20+,21-/m1/s1
InChIKeyODAJGCSCRPKPFW-YXYSEUPNSA-N
XLogP5.96
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2S,6R,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070823
[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 90083983
(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
[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate
CID 70866492
(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
2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
CID 158559506
2-(4-tert-butyl-2-methylphenoxy)-5-chloro-3-fluoropyridine
CID 79727810
5-chloro-3-fluoro-2-(3-methyl-4-propan-2-ylphenoxy)pyridine
CID 79727500
2-chloro-5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 106502943
CID 67929203
CID 67929203
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]pyrimidin-4-yl] acetate
CID 175585681

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (CID 58070856) is [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is Cc1cc(Oc2ncc(Cl)cc2F)cc(C)c1C1=C(OC(=O)C(C)(C)C)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ODAJGCSCRPKPFW-YXYSEUPNSA-N. The full InChI is InChI=1S/C27H27ClFNO5/c1-12-8-15(33-25-16(29)10-14(28)11-30-25)9-13(2)19(12)22-23(31)20-17-6-7-18(34-17)21(20)24(22)35-26(32)27(3,4)5/h8-11,17-18,20-21H,6-7H2,1-5H3/t17-,18+,20+,21-/m1/s1.
What are the key properties of [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate has a molecular weight of 499.97 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58070856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).