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

C23H23ClO2S — CID 66684895

IUPAC(2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O
InChIInChI=1S/C23H23ClO2S/c1-2-12-3-8-15(17-9-10-18(24)27-17)11-16(12)21-22(25)19-13-4-5-14(7-6-13)20(19)23(21)26/h3,8-11,13-14,19-20,25H,2,4-7H2,1H3/t13?,14?,19-,20+/m0/s1
InChIKeyCKWXMKLBOSLUDJ-LFDRZELQSA-N
MW398.96 g/mol
LogP6.54
Rot. Bonds3

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

(2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 66684895) has the molecular formula C23H23ClO2S and a molecular weight of 398.96 g/mol. Its IUPAC name is (2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID66684895
Molecular FormulaC23H23ClO2S
Molecular Weight398.96 g/mol
Exact Mass398.11
IUPAC Name(2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O
InChIInChI=1S/C23H23ClO2S/c1-2-12-3-8-15(17-9-10-18(24)27-17)11-16(12)21-22(25)19-13-4-5-14(7-6-13)20(19)23(21)26/h3,8-11,13-14,19-20,25H,2,4-7H2,1H3/t13?,14?,19-,20+/m0/s1
InChIKeyCKWXMKLBOSLUDJ-LFDRZELQSA-N
XLogP6.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 56.54
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-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of (2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 66684895) is (2R,6S)-4-[5-(5-chlorothiophen-2-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-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for (2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(-c2ccc(Cl)s2)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O.
What is the InChIKey of (2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is CKWXMKLBOSLUDJ-LFDRZELQSA-N. The full InChI is InChI=1S/C23H23ClO2S/c1-2-12-3-8-15(17-9-10-18(24)27-17)11-16(12)21-22(25)19-13-4-5-14(7-6-13)20(19)23(21)26/h3,8-11,13-14,19-20,25H,2,4-7H2,1H3/t13?,14?,19-,20+/m0/s1.
What are the key properties of (2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
(2R,6S)-4-[5-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 398.96 g/mol, XLogP of 6.54, 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-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 66684895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).