[(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

C28H29ClO5 — CID 58070823

IUPAC[(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
SMILESCc1cc(Oc2ccc(Cl)cc2)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/C28H29ClO5/c1-14-12-18(32-17-8-6-16(29)7-9-17)13-15(2)21(14)24-25(30)22-19-10-11-20(33-19)23(22)26(24)34-27(31)28(3,4)5/h6-9,12-13,19-20,22-23H,10-11H2,1-5H3/t19-,20+,22+,23-/m1/s1
InChIKeyBGCQAQNREIEEER-DWQJTFDBSA-N
MW480.99 g/mol
LogP6.43
Rot. Bonds4

About [(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

[(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 (PubChem CID 58070823) has the molecular formula C28H29ClO5 and a molecular weight of 480.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58070823
Molecular FormulaC28H29ClO5
Molecular Weight480.99 g/mol
Exact Mass480.17
IUPAC Name[(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
SMILESCc1cc(Oc2ccc(Cl)cc2)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/C28H29ClO5/c1-14-12-18(32-17-8-6-16(29)7-9-17)13-15(2)21(14)24-25(30)22-19-10-11-20(33-19)23(22)26(24)34-27(31)28(3,4)5/h6-9,12-13,19-20,22-23H,10-11H2,1-5H3/t19-,20+,22+,23-/m1/s1
InChIKeyBGCQAQNREIEEER-DWQJTFDBSA-N
XLogP6.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate
CID 90924769
(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,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 163467605
[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
CID 143758863
[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate
CID 70826533
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
[(2R,6S)-8-ethyl-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] cyclopropanecarboxylate
CID 143758932
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(Oc2ccc(Cl)cc2)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-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is BGCQAQNREIEEER-DWQJTFDBSA-N. The full InChI is InChI=1S/C28H29ClO5/c1-14-12-18(32-17-8-6-16(29)7-9-17)13-15(2)21(14)24-25(30)22-19-10-11-20(33-19)23(22)26(24)34-27(31)28(3,4)5/h6-9,12-13,19-20,22-23H,10-11H2,1-5H3/t19-,20+,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.99 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58070823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).