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

C18H13Br3O5 — CID 155545660

IUPAC(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one
SMILESCOc1ccc(C[C@@H]2OC(=O)C(O)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C18H13Br3O5/c1-25-13-3-2-8(4-10(13)19)5-14-15(17(23)18(24)26-14)9-6-11(20)16(22)12(21)7-9/h2-4,6-7,14,22-23H,5H2,1H3/t14-/m0/s1
InChIKeyKILDUCBUYSVIBT-AWEZNQCLSA-N
MW549.01 g/mol
LogP5.13
Rot. Bonds4

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

(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one (PubChem CID 155545660) has the molecular formula C18H13Br3O5 and a molecular weight of 549.01 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one
PubChem CID155545660
Molecular FormulaC18H13Br3O5
Molecular Weight549.01 g/mol
Exact Mass545.83
IUPAC Name(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one
SMILESCOc1ccc(C[C@@H]2OC(=O)C(O)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C18H13Br3O5/c1-25-13-3-2-8(4-10(13)19)5-14-15(17(23)18(24)26-14)9-6-11(20)16(22)12(21)7-9/h2-4,6-7,14,22-23H,5H2,1H3/t14-/m0/s1
InChIKeyKILDUCBUYSVIBT-AWEZNQCLSA-N
XLogP5.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.01
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Fqhrnopxdavpca-qpeqyqdcsa-
CID 10027775
(S)-3-(4-(3,5-dibromocinnamyloxy)phenyl)-2-ethoxypropanoic acid
CID 44441213
Rubrolide O
CID 16104914
Rubrolide A
CID 6055630
3''-Bromorubrolide F
CID 71454812
(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one
CID 155546077
(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-hydroxy-2H-furan-5-one
CID 155551853
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-methoxy-2H-furan-5-one
CID 155558271
3-bromorubrolide E
CID 71451250
(5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one
CID 10007748
Okohtquupaxkqz-wcsrmqscsa-
CID 10768197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one?
The IUPAC name of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one (CID 155545660) is (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one is COc1ccc(C[C@@H]2OC(=O)C(O)=C2c2cc(Br)c(O)c(Br)c2)cc1Br.
What is the InChIKey of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one?
The InChIKey is KILDUCBUYSVIBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13Br3O5/c1-25-13-3-2-8(4-10(13)19)5-14-15(17(23)18(24)26-14)9-6-11(20)16(22)12(21)7-9/h2-4,6-7,14,22-23H,5H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one?
(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one has a molecular weight of 549.01 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 155545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).