[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate

C17H15BrO7 — CID 59869197

IUPAC[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate
SMILESC[C@]1(O)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H]2OC(=O)C3=COC(O)[C@H]1[C@@H]32
InChIInChI=1S/C17H15BrO7/c1-17(22)11-10-9(6-23-16(11)21)15(20)24-12(10)13(17)25-14(19)7-2-4-8(18)5-3-7/h2-6,10-13,16,21-22H,1H3/t10-,11-,12+,13+,16?,17-/m1/s1
InChIKeyOQHSTJFGUDUMJU-JOLPSSOESA-N
MW411.20 g/mol
LogP1.13
Rot. Bonds2

About [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate

[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate (PubChem CID 59869197) has the molecular formula C17H15BrO7 and a molecular weight of 411.20 g/mol. Its IUPAC name is [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate
PubChem CID59869197
Molecular FormulaC17H15BrO7
Molecular Weight411.20 g/mol
Exact Mass410.00
IUPAC Name[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate
SMILESC[C@]1(O)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H]2OC(=O)C3=COC(O)[C@H]1[C@@H]32
InChIInChI=1S/C17H15BrO7/c1-17(22)11-10-9(6-23-16(11)21)15(20)24-12(10)13(17)25-14(19)7-2-4-8(18)5-3-7/h2-6,10-13,16,21-22H,1H3/t10-,11-,12+,13+,16?,17-/m1/s1
InChIKeyOQHSTJFGUDUMJU-JOLPSSOESA-N
XLogP1.13
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate with MolForge

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Related Compounds

[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate
CID 25026150
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
methyl (4aS,5S,6S,7R,7aS)-1,5,7-trihydroxy-7-methyl-6-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869287
methyl (4aS,5S,6S,7R,7aS)-5-(2,4-dibromobenzoyl)oxy-1,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869171
methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 143737750
methyl (4aS,5S,6S,7R,7aS)-1,6,7-trihydroxy-7-methyl-5-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869218
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(1S,2S,4S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 162926802
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
acetyl 4-bromobenzoate
CID 12637961
(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158038

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate?
The IUPAC name of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate (CID 59869197) is [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate.
What is the SMILES notation for [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate?
The canonical SMILES for [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate is C[C@]1(O)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H]2OC(=O)C3=COC(O)[C@H]1[C@@H]32.
What is the InChIKey of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate?
The InChIKey is OQHSTJFGUDUMJU-JOLPSSOESA-N. The full InChI is InChI=1S/C17H15BrO7/c1-17(22)11-10-9(6-23-16(11)21)15(20)24-12(10)13(17)25-14(19)7-2-4-8(18)5-3-7/h2-6,10-13,16,21-22H,1H3/t10-,11-,12+,13+,16?,17-/m1/s1.
What are the key properties of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate?
[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate has a molecular weight of 411.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate is sourced from PubChem (CID 59869197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).