[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C21H23BrO5 — CID 2413062

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23BrO5/c22-21-9-13-5-14(10-21)8-20(7-13,12-21)19(24)27-11-16(23)15-1-2-17-18(6-15)26-4-3-25-17/h1-2,6,13-14H,3-5,7-12H2/t13-,14+,20?,21?
InChIKeyQTWRJGWXERWCSP-ZXPDZVFASA-N
MW435.31 g/mol
LogP3.92
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 2413062) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID2413062
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23BrO5/c22-21-9-13-5-14(10-21)8-20(7-13,12-21)19(24)27-11-16(23)15-1-2-17-18(6-15)26-4-3-25-17/h1-2,6,13-14H,3-5,7-12H2/t13-,14+,20?,21?
InChIKeyQTWRJGWXERWCSP-ZXPDZVFASA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 2413062) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is QTWRJGWXERWCSP-ZXPDZVFASA-N. The full InChI is InChI=1S/C21H23BrO5/c22-21-9-13-5-14(10-21)8-20(7-13,12-21)19(24)27-11-16(23)15-1-2-17-18(6-15)26-4-3-25-17/h1-2,6,13-14H,3-5,7-12H2/t13-,14+,20?,21?.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 435.31 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 2413062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).