(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one

C16H13BrO4 — CID 6636404

IUPAC(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1
InChIInChI=1S/C16H13BrO4/c1-20-11-4-2-3-9(7-11)16-15(19)14(18)12-8-10(17)5-6-13(12)21-16/h2-8,15-16,19H,1H3/t15-,16+/m1/s1
InChIKeyJJRWSQCBQCQCGB-CVEARBPZSA-N
MW349.18 g/mol
LogP3.13
Rot. Bonds2

About (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 6636404) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID6636404
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1
InChIInChI=1S/C16H13BrO4/c1-20-11-4-2-3-9(7-11)16-15(19)14(18)12-8-10(17)5-6-13(12)21-16/h2-8,15-16,19H,1H3/t15-,16+/m1/s1
InChIKeyJJRWSQCBQCQCGB-CVEARBPZSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 6636404) is (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1.
What is the InChIKey of (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is JJRWSQCBQCQCGB-CVEARBPZSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-11-4-2-3-9(7-11)16-15(19)14(18)12-8-10(17)5-6-13(12)21-16/h2-8,15-16,19H,1H3/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 349.18 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 6636404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).