(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone

C20H21BrO7 — CID 124891664

IUPAC(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
SMILESCOc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC
InChIInChI=1S/C20H21BrO7/c1-23-12-7-6-10(8-13(12)24-2)17-20(28-17)16(22)11-9-14(25-3)18(26-4)19(27-5)15(11)21/h6-9,17,20H,1-5H3/t17-,20-/m1/s1
InChIKeyXSOKVZSNRIPFHE-YLJYHZDGSA-N
MW453.29 g/mol
LogP3.81
Rot. Bonds8

About (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone

(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone (PubChem CID 124891664) has the molecular formula C20H21BrO7 and a molecular weight of 453.29 g/mol. Its IUPAC name is (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
PubChem CID124891664
Molecular FormulaC20H21BrO7
Molecular Weight453.29 g/mol
Exact Mass452.05
IUPAC Name(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
SMILESCOc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC
InChIInChI=1S/C20H21BrO7/c1-23-12-7-6-10(8-13(12)24-2)17-20(28-17)16(22)11-9-14(25-3)18(26-4)19(27-5)15(11)21/h6-9,17,20H,1-5H3/t17-,20-/m1/s1
InChIKeyXSOKVZSNRIPFHE-YLJYHZDGSA-N
XLogP3.81
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone?
The IUPAC name of (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone (CID 124891664) is (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone.
What is the SMILES notation for (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone?
The canonical SMILES for (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone is COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC.
What is the InChIKey of (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone?
The InChIKey is XSOKVZSNRIPFHE-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H21BrO7/c1-23-12-7-6-10(8-13(12)24-2)17-20(28-17)16(22)11-9-14(25-3)18(26-4)19(27-5)15(11)21/h6-9,17,20H,1-5H3/t17-,20-/m1/s1.
What are the key properties of (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone?
(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone has a molecular weight of 453.29 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 124891664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).