3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid

C21H21Br3O6 — CID 159417260

IUPAC3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid
SMILESO=C(O)CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(Br)cc(Br)c4Br)(C3)C1)C2
InChIInChI=1S/C21H21Br3O6/c22-13-4-14(17(24)15(23)5-13)18(27)30-21-8-11-3-12(9-21)7-20(6-11,10-21)19(28)29-2-1-16(25)26/h4-5,11-12H,1-3,6-10H2,(H,25,26)
InChIKeyQDHMQIPWIYTHON-UHFFFAOYSA-N
MW609.11 g/mol
LogP5.49
Rot. Bonds6

About 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid

3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid (PubChem CID 159417260) has the molecular formula C21H21Br3O6 and a molecular weight of 609.11 g/mol. Its IUPAC name is 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid
PubChem CID159417260
Molecular FormulaC21H21Br3O6
Molecular Weight609.11 g/mol
Exact Mass605.89
IUPAC Name3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid
SMILESO=C(O)CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(Br)cc(Br)c4Br)(C3)C1)C2
InChIInChI=1S/C21H21Br3O6/c22-13-4-14(17(24)15(23)5-13)18(27)30-21-8-11-3-12(9-21)7-20(6-11,10-21)19(28)29-2-1-16(25)26/h4-5,11-12H,1-3,6-10H2,(H,25,26)
InChIKeyQDHMQIPWIYTHON-UHFFFAOYSA-N
XLogP5.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.11
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid?
The IUPAC name of 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid (CID 159417260) is 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid.
What is the SMILES notation for 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid?
The canonical SMILES for 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid is O=C(O)CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(Br)cc(Br)c4Br)(C3)C1)C2.
What is the InChIKey of 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid?
The InChIKey is QDHMQIPWIYTHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br3O6/c22-13-4-14(17(24)15(23)5-13)18(27)30-21-8-11-3-12(9-21)7-20(6-11,10-21)19(28)29-2-1-16(25)26/h4-5,11-12H,1-3,6-10H2,(H,25,26).
What are the key properties of 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid?
3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid has a molecular weight of 609.11 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 159417260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).