[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate

C26H31Br2NO5 — CID 11135733

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
SMILESCOc1c(Br)cc(C/C(=N\O)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)c(O)c1Br
InChIInChI=1S/C26H31Br2NO5/c1-15-10-11-18(26(2,3)17-8-6-5-7-9-17)21(12-15)34-25(31)20(29-32)14-16-13-19(27)24(33-4)22(28)23(16)30/h5-9,13,15,18,21,30,32H,10-12,14H2,1-4H3/b29-20+/t15-,18-,21-/m1/s1
InChIKeyKSYHINLXUWOLQI-WITDBMKPSA-N
MW597.34 g/mol
LogP6.62
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate (PubChem CID 11135733) has the molecular formula C26H31Br2NO5 and a molecular weight of 597.34 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
PubChem CID11135733
Molecular FormulaC26H31Br2NO5
Molecular Weight597.34 g/mol
Exact Mass595.06
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
SMILESCOc1c(Br)cc(C/C(=N\O)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)c(O)c1Br
InChIInChI=1S/C26H31Br2NO5/c1-15-10-11-18(26(2,3)17-8-6-5-7-9-17)21(12-15)34-25(31)20(29-32)14-16-13-19(27)24(33-4)22(28)23(16)30/h5-9,13,15,18,21,30,32H,10-12,14H2,1-4H3/b29-20+/t15-,18-,21-/m1/s1
InChIKeyKSYHINLXUWOLQI-WITDBMKPSA-N
XLogP6.62
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.34
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate (CID 11135733) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate is COc1c(Br)cc(C/C(=N\O)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)c(O)c1Br.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
The InChIKey is KSYHINLXUWOLQI-WITDBMKPSA-N. The full InChI is InChI=1S/C26H31Br2NO5/c1-15-10-11-18(26(2,3)17-8-6-5-7-9-17)21(12-15)34-25(31)20(29-32)14-16-13-19(27)24(33-4)22(28)23(16)30/h5-9,13,15,18,21,30,32H,10-12,14H2,1-4H3/b29-20+/t15-,18-,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate has a molecular weight of 597.34 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 11135733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).