(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C20H18Cl2O2S — CID 70667866

IUPAC(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C20H18Cl2O2S/c1-2-10-3-4-11(15-9-16(21)25-20(15)22)8-14(10)17-18(23)12-5-6-13(7-12)19(17)24/h3-4,8-9,12-13,23H,2,5-7H2,1H3/t12-,13+/m0/s1
InChIKeyQUQOLRNAVZRGGN-QWHCGFSZSA-N
MW393.34 g/mol
LogP6.55
Rot. Bonds3

About (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 70667866) has the molecular formula C20H18Cl2O2S and a molecular weight of 393.34 g/mol. Its IUPAC name is (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID70667866
Molecular FormulaC20H18Cl2O2S
Molecular Weight393.34 g/mol
Exact Mass392.04
IUPAC Name(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C20H18Cl2O2S/c1-2-10-3-4-11(15-9-16(21)25-20(15)22)8-14(10)17-18(23)12-5-6-13(7-12)19(17)24/h3-4,8-9,12-13,23H,2,5-7H2,1H3/t12-,13+/m0/s1
InChIKeyQUQOLRNAVZRGGN-QWHCGFSZSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 70667866) is (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2cc(Cl)sc2Cl)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QUQOLRNAVZRGGN-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H18Cl2O2S/c1-2-10-3-4-11(15-9-16(21)25-20(15)22)8-14(10)17-18(23)12-5-6-13(7-12)19(17)24/h3-4,8-9,12-13,23H,2,5-7H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 393.34 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 70667866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).