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

C19H14Br4O5 — CID 155558271

IUPAC(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one
SMILESCOC1=C(c2cc(Br)c(O)c(Br)c2)[C@H](Cc2cc(Br)c(OC)c(Br)c2)OC1=O
InChIInChI=1S/C19H14Br4O5/c1-26-17-12(22)3-8(4-13(17)23)5-14-15(18(27-2)19(25)28-14)9-6-10(20)16(24)11(21)7-9/h3-4,6-7,14,24H,5H2,1-2H3/t14-/m0/s1
InChIKeyXYGJHCSHONAROX-AWEZNQCLSA-N
MW641.93 g/mol
LogP5.98
Rot. Bonds5

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

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one (PubChem CID 155558271) has the molecular formula C19H14Br4O5 and a molecular weight of 641.93 g/mol. Its IUPAC name is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one
PubChem CID155558271
Molecular FormulaC19H14Br4O5
Molecular Weight641.93 g/mol
Exact Mass637.76
IUPAC Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one
SMILESCOC1=C(c2cc(Br)c(O)c(Br)c2)[C@H](Cc2cc(Br)c(OC)c(Br)c2)OC1=O
InChIInChI=1S/C19H14Br4O5/c1-26-17-12(22)3-8(4-13(17)23)5-14-15(18(27-2)19(25)28-14)9-6-10(20)16(24)11(21)7-9/h3-4,6-7,14,24H,5H2,1-2H3/t14-/m0/s1
InChIKeyXYGJHCSHONAROX-AWEZNQCLSA-N
XLogP5.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.93
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one?
The IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one (CID 155558271) is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-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-methoxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one is COC1=C(c2cc(Br)c(O)c(Br)c2)[C@H](Cc2cc(Br)c(OC)c(Br)c2)OC1=O.
What is the InChIKey of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one?
The InChIKey is XYGJHCSHONAROX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14Br4O5/c1-26-17-12(22)3-8(4-13(17)23)5-14-15(18(27-2)19(25)28-14)9-6-10(20)16(24)11(21)7-9/h3-4,6-7,14,24H,5H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one?
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one has a molecular weight of 641.93 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 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-methoxy-2H-furan-5-one is sourced from PubChem (CID 155558271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).