[(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate

C19H23BrO4 — CID 162878055

IUPAC[(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@](C)(c2cc(Br)c(C)cc2OC(C)=O)[C@H]1C
InChIInChI=1S/C19H23BrO4/c1-11-8-18(24-14(4)22)16(9-17(11)20)19(5)7-6-15(12(19)2)10-23-13(3)21/h6,8-9,12H,7,10H2,1-5H3/t12-,19+/m0/s1
InChIKeyZJBRKOVNMIPAKM-HXPMCKFVSA-N
MW395.29 g/mol
LogP4.47
Rot. Bonds4

About [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate

[(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate (PubChem CID 162878055) has the molecular formula C19H23BrO4 and a molecular weight of 395.29 g/mol. Its IUPAC name is [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate
PubChem CID162878055
Molecular FormulaC19H23BrO4
Molecular Weight395.29 g/mol
Exact Mass394.08
IUPAC Name[(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@](C)(c2cc(Br)c(C)cc2OC(C)=O)[C@H]1C
InChIInChI=1S/C19H23BrO4/c1-11-8-18(24-14(4)22)16(9-17(11)20)19(5)7-6-15(12(19)2)10-23-13(3)21/h6,8-9,12H,7,10H2,1-5H3/t12-,19+/m0/s1
InChIKeyZJBRKOVNMIPAKM-HXPMCKFVSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate?
The IUPAC name of [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate (CID 162878055) is [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate.
What is the SMILES notation for [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate?
The canonical SMILES for [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate is CC(=O)OCC1=CC[C@@](C)(c2cc(Br)c(C)cc2OC(C)=O)[C@H]1C.
What is the InChIKey of [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate?
The InChIKey is ZJBRKOVNMIPAKM-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H23BrO4/c1-11-8-18(24-14(4)22)16(9-17(11)20)19(5)7-6-15(12(19)2)10-23-13(3)21/h6,8-9,12H,7,10H2,1-5H3/t12-,19+/m0/s1.
What are the key properties of [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate?
[(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate has a molecular weight of 395.29 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate is sourced from PubChem (CID 162878055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).