4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol

C20H26O4S — CID 23833710

IUPAC4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H26O4S/c1-3-4-16-13-25(22,23)19-12-24-18(20(16)19)10-5-14(2)11-15-6-8-17(21)9-7-15/h6-9,11,18-19,21H,3-5,10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1
InChIKeyZMAYFXMAZXIUQS-YYYKYCEESA-N
MW362.49 g/mol
LogP3.87
Rot. Bonds6

About 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol

4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol (PubChem CID 23833710) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol
PubChem CID23833710
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H26O4S/c1-3-4-16-13-25(22,23)19-12-24-18(20(16)19)10-5-14(2)11-15-6-8-17(21)9-7-15/h6-9,11,18-19,21H,3-5,10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1
InChIKeyZMAYFXMAZXIUQS-YYYKYCEESA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol?
The IUPAC name of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol (CID 23833710) is 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol?
The canonical SMILES for 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol is CCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol?
The InChIKey is ZMAYFXMAZXIUQS-YYYKYCEESA-N. The full InChI is InChI=1S/C20H26O4S/c1-3-4-16-13-25(22,23)19-12-24-18(20(16)19)10-5-14(2)11-15-6-8-17(21)9-7-15/h6-9,11,18-19,21H,3-5,10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1.
What are the key properties of 4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol?
4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol has a molecular weight of 362.49 g/mol, XLogP of 3.87, 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-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol is sourced from PubChem (CID 23833710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).