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

C18H17BrO8 — CID 59869253

IUPACmethyl (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
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccccc1Br)[C@H](O)[C@]2(C)O
InChIInChI=1S/C18H17BrO8/c1-18(24)12-11(9(15(21)25-2)7-26-17(12)23)13(14(18)20)27-16(22)8-5-3-4-6-10(8)19/h3-7,11-14,20,24H,1-2H3/t11-,12-,13+,14+,18-/m1/s1
InChIKeyBHJIPEWEDCSJEM-NWBBNIOWSA-N
MW441.23 g/mol
LogP0.95
Rot. Bonds3

About 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

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 (PubChem CID 59869253) has the molecular formula C18H17BrO8 and a molecular weight of 441.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59869253
Molecular FormulaC18H17BrO8
Molecular Weight441.23 g/mol
Exact Mass440.01
IUPAC Namemethyl (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
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccccc1Br)[C@H](O)[C@]2(C)O
InChIInChI=1S/C18H17BrO8/c1-18(24)12-11(9(15(21)25-2)7-26-17(12)23)13(14(18)20)27-16(22)8-5-3-4-6-10(8)19/h3-7,11-14,20,24H,1-2H3/t11-,12-,13+,14+,18-/m1/s1
InChIKeyBHJIPEWEDCSJEM-NWBBNIOWSA-N
XLogP0.95
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 59869213
[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate
CID 59869270
[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
CID 145437280
[(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
CID 98131304
[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
CID 98131303
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,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 148550423
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 135067718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccccc1Br)[C@H](O)[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is BHJIPEWEDCSJEM-NWBBNIOWSA-N. The full InChI is InChI=1S/C18H17BrO8/c1-18(24)12-11(9(15(21)25-2)7-26-17(12)23)13(14(18)20)27-16(22)8-5-3-4-6-10(8)19/h3-7,11-14,20,24H,1-2H3/t11-,12-,13+,14+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 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-bromobenzoyl)oxy-6,7-dihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 59869253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).