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

C18H17Br3O8 — CID 59869287

IUPACmethyl (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
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1c(Br)cc(Br)cc1Br)[C@]2(C)O
InChIInChI=1S/C18H17Br3O8/c1-18(26)12-10(7(15(23)27-2)5-28-17(12)25)13(22)14(18)29-16(24)11-8(20)3-6(19)4-9(11)21/h3-5,10,12-14,17,22,25-26H,1-2H3/t10-,12-,13+,14+,17?,18-/m1/s1
InChIKeyLJWQDJXTQAEGQB-QYEJGAISSA-N
MW601.04 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 59869287) has the molecular formula C18H17Br3O8 and a molecular weight of 601.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59869287
Molecular FormulaC18H17Br3O8
Molecular Weight601.04 g/mol
Exact Mass597.85
IUPAC Namemethyl (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
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1c(Br)cc(Br)cc1Br)[C@]2(C)O
InChIInChI=1S/C18H17Br3O8/c1-18(26)12-10(7(15(23)27-2)5-28-17(12)25)13(22)14(18)29-16(24)11-8(20)3-6(19)4-9(11)21/h3-5,10,12-14,17,22,25-26H,1-2H3/t10-,12-,13+,14+,17?,18-/m1/s1
InChIKeyLJWQDJXTQAEGQB-QYEJGAISSA-N
XLogP2.26
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.04
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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)-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 (1S,2S,4R,5R,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154730707
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
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
[(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 (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 (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676
methyl 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163042960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1c(Br)cc(Br)cc1Br)[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is LJWQDJXTQAEGQB-QYEJGAISSA-N. The full InChI is InChI=1S/C18H17Br3O8/c1-18(26)12-10(7(15(23)27-2)5-28-17(12)25)13(22)14(18)29-16(24)11-8(20)3-6(19)4-9(11)21/h3-5,10,12-14,17,22,25-26H,1-2H3/t10-,12-,13+,14+,17?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 601.04 g/mol, XLogP of 2.26, 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)-1,5,7-trihydroxy-7-methyl-6-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 59869287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).