4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol

C25H30O4S — CID 23833739

About 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol

4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol (PubChem CID 23833739) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol.

Molecular Properties

• Compound Name: 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol
• PubChem CID: 23833739
• Molecular Formula: C25H30O4S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.19
• IUPAC Name: 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol
• SMILES: CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(C(C)C)CS2(=O)=O
• InChI: InChI=1S/C25H30O4S/c1-4-17(13-18-10-11-22(26)20-8-6-5-7-19(18)20)9-12-23-25-21(16(2)3)15-30(27,28)24(25)14-29-23/h5-8,10-11,13,16,23-24,26H,4,9,12,14-15H2,1-3H3/b17-13+/t23-,24+/m1/s1
• InChIKey: XBNRNFQEFCFRKL-HHBJCIJNSA-N
• XLogP: 5.27
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?

The IUPAC name of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol (CID 23833739) is 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol.

What is the SMILES notation for 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?

The canonical SMILES for 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol is CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(C(C)C)CS2(=O)=O.

What is the InChIKey of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?

The InChIKey is XBNRNFQEFCFRKL-HHBJCIJNSA-N. The full InChI is InChI=1S/C25H30O4S/c1-4-17(13-18-10-11-22(26)20-8-6-5-7-19(18)20)9-12-23-25-21(16(2)3)15-30(27,28)24(25)14-29-23/h5-8,10-11,13,16,23-24,26H,4,9,12,14-15H2,1-3H3/b17-13+/t23-,24+/m1/s1.

What are the key properties of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol?

4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol has a molecular weight of 426.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propan-2-yl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol is sourced from PubChem (CID 23833739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).