(2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C23H22Cl2O2S — CID 66684019

IUPAC(2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O
InChIInChI=1S/C23H22Cl2O2S/c1-2-11-3-8-14(16-10-17(24)28-23(16)25)9-15(11)20-21(26)18-12-4-5-13(7-6-12)19(18)22(20)27/h3,8-10,12-13,18-19,26H,2,4-7H2,1H3/t12?,13?,18-,19+/m0/s1
InChIKeyPWKYSUUXPQJCDC-KBUGRDCFSA-N
MW433.40 g/mol
LogP7.19
Rot. Bonds3

About (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

(2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 66684019) has the molecular formula C23H22Cl2O2S and a molecular weight of 433.40 g/mol. Its IUPAC name is (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID66684019
Molecular FormulaC23H22Cl2O2S
Molecular Weight433.40 g/mol
Exact Mass432.07
IUPAC Name(2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O
InChIInChI=1S/C23H22Cl2O2S/c1-2-11-3-8-14(16-10-17(24)28-23(16)25)9-15(11)20-21(26)18-12-4-5-13(7-6-12)19(18)22(20)27/h3,8-10,12-13,18-19,26H,2,4-7H2,1H3/t12?,13?,18-,19+/m0/s1
InChIKeyPWKYSUUXPQJCDC-KBUGRDCFSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 66684019) is (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O.
What is the InChIKey of (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is PWKYSUUXPQJCDC-KBUGRDCFSA-N. The full InChI is InChI=1S/C23H22Cl2O2S/c1-2-11-3-8-14(16-10-17(24)28-23(16)25)9-15(11)20-21(26)18-12-4-5-13(7-6-12)19(18)22(20)27/h3,8-10,12-13,18-19,26H,2,4-7H2,1H3/t12?,13?,18-,19+/m0/s1.
What are the key properties of (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
(2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 433.40 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 66684019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).