2-[(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]phenol

C21H28O4S — CID 23804918

IUPAC2-[(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]phenol
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(C(C)C)CS2(=O)=O
InChIInChI=1S/C21H28O4S/c1-4-15(11-16-7-5-6-8-18(16)22)9-10-19-21-17(14(2)3)13-26(23,24)20(21)12-25-19/h5-8,11,14,19-20,22H,4,9-10,12-13H2,1-3H3/b15-11+/t19-,20+/m1/s1
InChIKeyZBLFGNJIPQKAIL-NPVFBEAJSA-N
MW376.52 g/mol
LogP4.11
Rot. Bonds6

About 2-[(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]phenol

2-[(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]phenol (PubChem CID 23804918) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[(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]phenol.

Molecular Properties

Compound Name2-[(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]phenol
PubChem CID23804918
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name2-[(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]phenol
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(C(C)C)CS2(=O)=O
InChIInChI=1S/C21H28O4S/c1-4-15(11-16-7-5-6-8-18(16)22)9-10-19-21-17(14(2)3)13-26(23,24)20(21)12-25-19/h5-8,11,14,19-20,22H,4,9-10,12-13H2,1-3H3/b15-11+/t19-,20+/m1/s1
InChIKeyZBLFGNJIPQKAIL-NPVFBEAJSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(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]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]phenol?
The IUPAC name of 2-[(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]phenol (CID 23804918) is 2-[(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]phenol.
What is the SMILES notation for 2-[(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]phenol?
The canonical SMILES for 2-[(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]phenol is CC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(C(C)C)CS2(=O)=O.
What is the InChIKey of 2-[(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]phenol?
The InChIKey is ZBLFGNJIPQKAIL-NPVFBEAJSA-N. The full InChI is InChI=1S/C21H28O4S/c1-4-15(11-16-7-5-6-8-18(16)22)9-10-19-21-17(14(2)3)13-26(23,24)20(21)12-25-19/h5-8,11,14,19-20,22H,4,9-10,12-13H2,1-3H3/b15-11+/t19-,20+/m1/s1.
What are the key properties of 2-[(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]phenol?
2-[(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]phenol has a molecular weight of 376.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]phenol is sourced from PubChem (CID 23804918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).