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

C18H18Br2O8 — CID 59869171

IUPACmethyl (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
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccc(Br)cc1Br)[C@H](O)[C@]2(C)O
InChIInChI=1S/C18H18Br2O8/c1-18(25)12-11(9(15(22)26-2)6-27-17(12)24)13(14(18)21)28-16(23)8-4-3-7(19)5-10(8)20/h3-6,11-14,17,21,24-25H,1-2H3/t11-,12-,13+,14+,17?,18-/m1/s1
InChIKeyAHIWGUBKYFGFIF-VUFLYKFESA-N
MW522.14 g/mol
LogP1.50
Rot. Bonds3

About 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

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 (PubChem CID 59869171) has the molecular formula C18H18Br2O8 and a molecular weight of 522.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59869171
Molecular FormulaC18H18Br2O8
Molecular Weight522.14 g/mol
Exact Mass519.94
IUPAC Namemethyl (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
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccc(Br)cc1Br)[C@H](O)[C@]2(C)O
InChIInChI=1S/C18H18Br2O8/c1-18(25)12-11(9(15(22)26-2)6-27-17(12)24)13(14(18)21)28-16(23)8-4-3-7(19)5-10(8)20/h3-6,11-14,17,21,24-25H,1-2H3/t11-,12-,13+,14+,17?,18-/m1/s1
InChIKeyAHIWGUBKYFGFIF-VUFLYKFESA-N
XLogP1.50
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.14
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-bromobenzoyl)oxy-6,7-dihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 59869253
methyl (1S,2R,6S,7S,11S)-6,11-dihydroxy-2-methyl-10-oxatetracyclo[5.4.0.02,5.03,5]undec-8-ene-8-carboxylate
CID 163433195
[(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
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 89223193
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
2,4-dibromo-N-(2,2-dimethylcyclopropyl)benzamide
CID 103882627
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
CID 103882580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccc(Br)cc1Br)[C@H](O)[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is AHIWGUBKYFGFIF-VUFLYKFESA-N. The full InChI is InChI=1S/C18H18Br2O8/c1-18(25)12-11(9(15(22)26-2)6-27-17(12)24)13(14(18)21)28-16(23)8-4-3-7(19)5-10(8)20/h3-6,11-14,17,21,24-25H,1-2H3/t11-,12-,13+,14+,17?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.14 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59869171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).