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

C21H28O5S — CID 23804913

IUPAC4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol
SMILESCCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)CS2(=O)=O
InChIInChI=1S/C21H28O5S/c1-3-4-15(11-16-5-8-18(22)9-6-16)7-10-19-21-17(12-25-2)14-27(23,24)20(21)13-26-19/h5-6,8-9,11,19-20,22H,3-4,7,10,12-14H2,1-2H3/b15-11+/t19-,20+/m1/s1
InChIKeyQFPSDVXNVISWTF-NPVFBEAJSA-N
MW392.52 g/mol
LogP3.49
Rot. Bonds8

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

4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol (PubChem CID 23804913) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol
PubChem CID23804913
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol
SMILESCCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)CS2(=O)=O
InChIInChI=1S/C21H28O5S/c1-3-4-15(11-16-5-8-18(22)9-6-16)7-10-19-21-17(12-25-2)14-27(23,24)20(21)13-26-19/h5-6,8-9,11,19-20,22H,3-4,7,10,12-14H2,1-2H3/b15-11+/t19-,20+/m1/s1
InChIKeyQFPSDVXNVISWTF-NPVFBEAJSA-N
XLogP3.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol?
The IUPAC name of 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol (CID 23804913) is 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol?
The canonical SMILES for 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol is CCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)CS2(=O)=O.
What is the InChIKey of 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol?
The InChIKey is QFPSDVXNVISWTF-NPVFBEAJSA-N. The full InChI is InChI=1S/C21H28O5S/c1-3-4-15(11-16-5-8-18(22)9-6-16)7-10-19-21-17(12-25-2)14-27(23,24)20(21)13-26-19/h5-6,8-9,11,19-20,22H,3-4,7,10,12-14H2,1-2H3/b15-11+/t19-,20+/m1/s1.
What are the key properties of 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol?
4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol has a molecular weight of 392.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol is sourced from PubChem (CID 23804913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).