(1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

C22H20Cl2O2S — CID 66684901

IUPAC(1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C22H20Cl2O2S/c1-2-10-3-4-11(15-9-16(23)27-22(15)24)8-14(10)19-20(25)17-12-5-6-13(7-12)18(17)21(19)26/h3-4,8-9,12-13,17-18,25H,2,5-7H2,1H3/t12-,13+,17-,18+/m0/s1
InChIKeySQIXVLHIAVFXEW-RUZGCFLTSA-N
MW419.37 g/mol
LogP6.80
Rot. Bonds3

About (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 66684901) has the molecular formula C22H20Cl2O2S and a molecular weight of 419.37 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID66684901
Molecular FormulaC22H20Cl2O2S
Molecular Weight419.37 g/mol
Exact Mass418.06
IUPAC Name(1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C22H20Cl2O2S/c1-2-10-3-4-11(15-9-16(23)27-22(15)24)8-14(10)19-20(25)17-12-5-6-13(7-12)18(17)21(19)26/h3-4,8-9,12-13,17-18,25H,2,5-7H2,1H3/t12-,13+,17-,18+/m0/s1
InChIKeySQIXVLHIAVFXEW-RUZGCFLTSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (CID 66684901) is (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is SQIXVLHIAVFXEW-RUZGCFLTSA-N. The full InChI is InChI=1S/C22H20Cl2O2S/c1-2-10-3-4-11(15-9-16(23)27-22(15)24)8-14(10)19-20(25)17-12-5-6-13(7-12)18(17)21(19)26/h3-4,8-9,12-13,17-18,25H,2,5-7H2,1H3/t12-,13+,17-,18+/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 419.37 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 66684901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).