[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C25H22O5S — CID 67000567

IUPAC[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](C=C[C@@H](O)c3cc4ccccc4s3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C25H22O5S/c26-19(23-12-16-8-4-5-9-22(16)31-23)11-10-17-18-13-24(27)29-21(18)14-20(17)30-25(28)15-6-2-1-3-7-15/h1-12,17-21,26H,13-14H2/t17-,18-,19-,20-,21+/m1/s1
InChIKeyZTAKTAUQEHDDRZ-ONUIULTDSA-N
MW434.51 g/mol
LogP4.67
Rot. Bonds5

About [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 67000567) has the molecular formula C25H22O5S and a molecular weight of 434.51 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID67000567
Molecular FormulaC25H22O5S
Molecular Weight434.51 g/mol
Exact Mass434.12
IUPAC Name[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](C=C[C@@H](O)c3cc4ccccc4s3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C25H22O5S/c26-19(23-12-16-8-4-5-9-22(16)31-23)11-10-17-18-13-24(27)29-21(18)14-20(17)30-25(28)15-6-2-1-3-7-15/h1-12,17-21,26H,13-14H2/t17-,18-,19-,20-,21+/m1/s1
InChIKeyZTAKTAUQEHDDRZ-ONUIULTDSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 67000567) is [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2[C@@H](C=C[C@@H](O)c3cc4ccccc4s3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is ZTAKTAUQEHDDRZ-ONUIULTDSA-N. The full InChI is InChI=1S/C25H22O5S/c26-19(23-12-16-8-4-5-9-22(16)31-23)11-10-17-18-13-24(27)29-21(18)14-20(17)30-25(28)15-6-2-1-3-7-15/h1-12,17-21,26H,13-14H2/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 434.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 67000567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).