1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C17H18BrNO3 — CID 11880861

IUPAC1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2c(noc2C)C[C@]1(C)O
InChIInChI=1S/C17H18BrNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyUVSDFRPVYNHOFV-ZACQAIPSSA-N
MW364.24 g/mol
LogP3.39
Rot. Bonds2

About 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 11880861) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID11880861
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2c(noc2C)C[C@]1(C)O
InChIInChI=1S/C17H18BrNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyUVSDFRPVYNHOFV-ZACQAIPSSA-N
XLogP3.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 11880861) is 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2c(noc2C)C[C@]1(C)O.
What is the InChIKey of 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is UVSDFRPVYNHOFV-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 364.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 11880861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).