(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one

C18H12Br4O5 — CID 155551853

IUPAC(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one
SMILESCOc1c(Br)cc(C[C@@H]2OC(=O)C(O)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C18H12Br4O5/c1-26-17-11(21)2-7(3-12(17)22)4-13-14(16(24)18(25)27-13)8-5-9(19)15(23)10(20)6-8/h2-3,5-6,13,23-24H,4H2,1H3/t13-/m0/s1
InChIKeyLLKQBZXVMMCPTN-ZDUSSCGKSA-N
MW627.91 g/mol
LogP5.89
Rot. Bonds4

About (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one (PubChem CID 155551853) has the molecular formula C18H12Br4O5 and a molecular weight of 627.91 g/mol. Its IUPAC name is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one
PubChem CID155551853
Molecular FormulaC18H12Br4O5
Molecular Weight627.91 g/mol
Exact Mass623.74
IUPAC Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one
SMILESCOc1c(Br)cc(C[C@@H]2OC(=O)C(O)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C18H12Br4O5/c1-26-17-11(21)2-7(3-12(17)22)4-13-14(16(24)18(25)27-13)8-5-9(19)15(23)10(20)6-8/h2-3,5-6,13,23-24H,4H2,1H3/t13-/m0/s1
InChIKeyLLKQBZXVMMCPTN-ZDUSSCGKSA-N
XLogP5.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.91
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Propenoic acid, (1-methylethylidene)bis((2,6-dibromo-4,1-phenylene)oxy-2,1-ethanediyl) ester
CID 105380
(S)-3-(4-(3,5-dibromocinnamyloxy)phenyl)-2-ethoxypropanoic acid
CID 44441213
Rubrolide A
CID 6055630
3''-Bromorubrolide F
CID 71454812
(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one
CID 155514187
(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one
CID 155545660
(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one
CID 155550552
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one
CID 155558271
(2,6-Dibromo-4-methylphenoxy)acetic acid
CID 262245
Okohtquupaxkqz-wcsrmqscsa-
CID 10768197
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one
CID 11112944
(5Z)-4-(3-bromo-4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one
CID 71450407

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one?
The IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one (CID 155551853) is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one is COc1c(Br)cc(C[C@@H]2OC(=O)C(O)=C2c2cc(Br)c(O)c(Br)c2)cc1Br.
What is the InChIKey of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one?
The InChIKey is LLKQBZXVMMCPTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H12Br4O5/c1-26-17-11(21)2-7(3-12(17)22)4-13-14(16(24)18(25)27-13)8-5-9(19)15(23)10(20)6-8/h2-3,5-6,13,23-24H,4H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one?
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one has a molecular weight of 627.91 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 155551853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).