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

C26H29BrO5S — CID 23833734

IUPAC2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol
SMILESCCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)CS2(=O)=O
InChIInChI=1S/C26H29BrO5S/c1-2-6-18(13-19-14-21(27)10-11-23(19)28)9-12-24-26-20(15-31-22-7-4-3-5-8-22)17-33(29,30)25(26)16-32-24/h3-5,7-8,10-11,13-14,24-25,28H,2,6,9,12,15-17H2,1H3/b18-13+/t24-,25+/m1/s1
InChIKeyQOPGEHZBPDABBW-DTQNOHPWSA-N
MW533.48 g/mol
LogP5.69
Rot. Bonds9

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

2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol (PubChem CID 23833734) has the molecular formula C26H29BrO5S and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol
PubChem CID23833734
Molecular FormulaC26H29BrO5S
Molecular Weight533.48 g/mol
Exact Mass532.09
IUPAC Name2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol
SMILESCCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)CS2(=O)=O
InChIInChI=1S/C26H29BrO5S/c1-2-6-18(13-19-14-21(27)10-11-23(19)28)9-12-24-26-20(15-31-22-7-4-3-5-8-22)17-33(29,30)25(26)16-32-24/h3-5,7-8,10-11,13-14,24-25,28H,2,6,9,12,15-17H2,1H3/b18-13+/t24-,25+/m1/s1
InChIKeyQOPGEHZBPDABBW-DTQNOHPWSA-N
XLogP5.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol?
The IUPAC name of 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol (CID 23833734) is 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol.
What is the SMILES notation for 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol?
The canonical SMILES for 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol is CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)CS2(=O)=O.
What is the InChIKey of 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol?
The InChIKey is QOPGEHZBPDABBW-DTQNOHPWSA-N. The full InChI is InChI=1S/C26H29BrO5S/c1-2-6-18(13-19-14-21(27)10-11-23(19)28)9-12-24-26-20(15-31-22-7-4-3-5-8-22)17-33(29,30)25(26)16-32-24/h3-5,7-8,10-11,13-14,24-25,28H,2,6,9,12,15-17H2,1H3/b18-13+/t24-,25+/m1/s1.
What are the key properties of 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol?
2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol has a molecular weight of 533.48 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol is sourced from PubChem (CID 23833734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).