methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

C32H25BrO6 — CID 11786607

IUPACmethyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccccc3)Oc3ccccc3[C@@]1(O)C2OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H25BrO6/c1-37-29(35)27-26(20-10-4-2-5-11-20)32(22-12-6-3-7-13-22)30(38-28(34)21-16-18-23(33)19-17-21)31(27,36)24-14-8-9-15-25(24)39-32/h2-19,26-27,30,36H,1H3/t26-,27+,30?,31+,32+/m1/s1
InChIKeyAJLAVRCWQPROFA-YPYXBSEQSA-N
MW585.45 g/mol
LogP5.74
Rot. Bonds5

About methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 11786607) has the molecular formula C32H25BrO6 and a molecular weight of 585.45 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
PubChem CID11786607
Molecular FormulaC32H25BrO6
Molecular Weight585.45 g/mol
Exact Mass584.08
IUPAC Namemethyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccccc3)Oc3ccccc3[C@@]1(O)C2OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H25BrO6/c1-37-29(35)27-26(20-10-4-2-5-11-20)32(22-12-6-3-7-13-22)30(38-28(34)21-16-18-23(33)19-17-21)31(27,36)24-14-8-9-15-25(24)39-32/h2-19,26-27,30,36H,1H3/t26-,27+,30?,31+,32+/m1/s1
InChIKeyAJLAVRCWQPROFA-YPYXBSEQSA-N
XLogP5.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (CID 11786607) is methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccccc3)Oc3ccccc3[C@@]1(O)C2OC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is AJLAVRCWQPROFA-YPYXBSEQSA-N. The full InChI is InChI=1S/C32H25BrO6/c1-37-29(35)27-26(20-10-4-2-5-11-20)32(22-12-6-3-7-13-22)30(38-28(34)21-16-18-23(33)19-17-21)31(27,36)24-14-8-9-15-25(24)39-32/h2-19,26-27,30,36H,1H3/t26-,27+,30?,31+,32+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 585.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R)-12-(4-bromobenzoyl)oxy-1-hydroxy-9,10-diphenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 11786607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).