(1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H17ClO3S — CID 70826473

IUPAC(1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCc1sc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C21H17ClO3S/c1-2-15-12(9-16(26-15)10-3-5-11(22)6-4-10)17-20(23)18-13-7-8-14(25-13)19(18)21(17)24/h3-9,13-14,17-19H,2H2,1H3/t13-,14+,17?,18-,19+
InChIKeyLUNSGAYLPZHJML-FVCIXVNCSA-N
MW384.88 g/mol
LogP4.44
Rot. Bonds3

About (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 70826473) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID70826473
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name(1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCc1sc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C21H17ClO3S/c1-2-15-12(9-16(26-15)10-3-5-11(22)6-4-10)17-20(23)18-13-7-8-14(25-13)19(18)21(17)24/h3-9,13-14,17-19H,2H2,1H3/t13-,14+,17?,18-,19+
InChIKeyLUNSGAYLPZHJML-FVCIXVNCSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 70826473) is (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCc1sc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LUNSGAYLPZHJML-FVCIXVNCSA-N. The full InChI is InChI=1S/C21H17ClO3S/c1-2-15-12(9-16(26-15)10-3-5-11(22)6-4-10)17-20(23)18-13-7-8-14(25-13)19(18)21(17)24/h3-9,13-14,17-19H,2H2,1H3/t13-,14+,17?,18-,19+.
What are the key properties of (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 384.88 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 70826473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).