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

C19H23BrO5S — CID 23833733

IUPAC2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3cc(Br)ccc3O)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C19H23BrO5S/c1-12(7-13-8-15(20)4-5-16(13)21)3-6-17-19-14(9-24-2)11-26(22,23)18(19)10-25-17/h4-5,7-8,17-18,21H,3,6,9-11H2,1-2H3/b12-7+/t17-,18+/m1/s1
InChIKeyXFZAJJWICOQBAX-JVGUAYRASA-N
MW443.36 g/mol
LogP3.48
Rot. Bonds6

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

2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol (PubChem CID 23833733) has the molecular formula C19H23BrO5S and a molecular weight of 443.36 g/mol. Its IUPAC name is 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol
PubChem CID23833733
Molecular FormulaC19H23BrO5S
Molecular Weight443.36 g/mol
Exact Mass442.04
IUPAC Name2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3cc(Br)ccc3O)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C19H23BrO5S/c1-12(7-13-8-15(20)4-5-16(13)21)3-6-17-19-14(9-24-2)11-26(22,23)18(19)10-25-17/h4-5,7-8,17-18,21H,3,6,9-11H2,1-2H3/b12-7+/t17-,18+/m1/s1
InChIKeyXFZAJJWICOQBAX-JVGUAYRASA-N
XLogP3.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol
CID 23889885
3-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol
CID 23973891
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
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-4-bromophenol
CID 23804868
4-[(E)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]naphthalen-1-ol
CID 23973857
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
4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135757571
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
4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol
CID 23862107
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974756
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]phenol
CID 23775777
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23946088

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol?
The IUPAC name of 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol (CID 23833733) is 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol.
What is the SMILES notation for 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol?
The canonical SMILES for 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol is COCC1=C2[C@@H](CC/C(C)=C/c3cc(Br)ccc3O)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol?
The InChIKey is XFZAJJWICOQBAX-JVGUAYRASA-N. The full InChI is InChI=1S/C19H23BrO5S/c1-12(7-13-8-15(20)4-5-16(13)21)3-6-17-19-14(9-24-2)11-26(22,23)18(19)10-25-17/h4-5,7-8,17-18,21H,3,6,9-11H2,1-2H3/b12-7+/t17-,18+/m1/s1.
What are the key properties of 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol?
2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol has a molecular weight of 443.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-4-bromophenol is sourced from PubChem (CID 23833733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).