(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride

C23H28ClNO3S — CID 70685283

IUPAC(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccsc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-4-19-14(2)11-23(26)21(15(3)27-22(23)25)20(19)8-7-18-6-5-16(12-24-18)17-9-10-28-13-17;/h5-10,12-15,19-21,26H,4,11H2,1-3H3;1H/b8-7+;/t14-,15+,19+,20-,21-,23-;/m0./s1
InChIKeyRHHPPDCHUZADSP-MAACKIRYSA-N
MW434.00 g/mol
LogP5.22
Rot. Bonds4

About (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride

(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride (PubChem CID 70685283) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride.

Molecular Properties

Compound Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride
PubChem CID70685283
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccsc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-4-19-14(2)11-23(26)21(15(3)27-22(23)25)20(19)8-7-18-6-5-16(12-24-18)17-9-10-28-13-17;/h5-10,12-15,19-21,26H,4,11H2,1-3H3;1H/b8-7+;/t14-,15+,19+,20-,21-,23-;/m0./s1
InChIKeyRHHPPDCHUZADSP-MAACKIRYSA-N
XLogP5.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride 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 (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride?
The IUPAC name of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride (CID 70685283) is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride.
What is the SMILES notation for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride?
The canonical SMILES for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride is CC[C@H]1[C@H](/C=C/c2ccc(-c3ccsc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C.Cl.
What is the InChIKey of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride?
The InChIKey is RHHPPDCHUZADSP-MAACKIRYSA-N. The full InChI is InChI=1S/C23H27NO3S.ClH/c1-4-19-14(2)11-23(26)21(15(3)27-22(23)25)20(19)8-7-18-6-5-16(12-24-18)17-9-10-28-13-17;/h5-10,12-15,19-21,26H,4,11H2,1-3H3;1H/b8-7+;/t14-,15+,19+,20-,21-,23-;/m0./s1.
What are the key properties of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride?
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one;hydrochloride is sourced from PubChem (CID 70685283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).