(5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one

C17H13BrO4 — CID 70240775

IUPAC(5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one
SMILESC[C@@]1(c2ccc(-c3ccc(Br)cc3)cc2)OC(=O)C(O)=C1O
InChIInChI=1S/C17H13BrO4/c1-17(15(20)14(19)16(21)22-17)12-6-2-10(3-7-12)11-4-8-13(18)9-5-11/h2-9,19-20H,1H3/t17-/m0/s1
InChIKeyWBZWCRRRONUFCQ-KRWDZBQOSA-N
MW361.19 g/mol
LogP4.22
Rot. Bonds2

About (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one

(5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one (PubChem CID 70240775) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one
PubChem CID70240775
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name(5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one
SMILESC[C@@]1(c2ccc(-c3ccc(Br)cc3)cc2)OC(=O)C(O)=C1O
InChIInChI=1S/C17H13BrO4/c1-17(15(20)14(19)16(21)22-17)12-6-2-10(3-7-12)11-4-8-13(18)9-5-11/h2-9,19-20H,1H3/t17-/m0/s1
InChIKeyWBZWCRRRONUFCQ-KRWDZBQOSA-N
XLogP4.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
The IUPAC name of (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one (CID 70240775) is (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one.
What is the SMILES notation for (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
The canonical SMILES for (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one is C[C@@]1(c2ccc(-c3ccc(Br)cc3)cc2)OC(=O)C(O)=C1O.
What is the InChIKey of (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
The InChIKey is WBZWCRRRONUFCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-17(15(20)14(19)16(21)22-17)12-6-2-10(3-7-12)11-4-8-13(18)9-5-11/h2-9,19-20H,1H3/t17-/m0/s1.
What are the key properties of (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
(5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one has a molecular weight of 361.19 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(4-bromophenyl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one is sourced from PubChem (CID 70240775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).