5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid

C24H31BrO7 — CID 70196031

IUPAC5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
SMILESCc1ccc(OC(C)(C)C(=O)O)c2c1CCC2.O=C(O)C1C2CC3(OCCO3)C1CC2Br
InChIInChI=1S/C14H18O3.C10H13BrO4/c1-9-7-8-12(11-6-4-5-10(9)11)17-14(2,3)13(15)16;11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h7-8H,4-6H2,1-3H3,(H,15,16);5-8H,1-4H2,(H,12,13)
InChIKeyPAKGJBGCBGTQRW-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.96
Rot. Bonds4

About 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid

5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid (PubChem CID 70196031) has the molecular formula C24H31BrO7 and a molecular weight of 511.41 g/mol. Its IUPAC name is 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid.

Molecular Properties

Compound Name5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
PubChem CID70196031
Molecular FormulaC24H31BrO7
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Name5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
SMILESCc1ccc(OC(C)(C)C(=O)O)c2c1CCC2.O=C(O)C1C2CC3(OCCO3)C1CC2Br
InChIInChI=1S/C14H18O3.C10H13BrO4/c1-9-7-8-12(11-6-4-5-10(9)11)17-14(2,3)13(15)16;11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h7-8H,4-6H2,1-3H3,(H,15,16);5-8H,1-4H2,(H,12,13)
InChIKeyPAKGJBGCBGTQRW-UHFFFAOYSA-N
XLogP3.96
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
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 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid?
The IUPAC name of 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid (CID 70196031) is 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid.
What is the SMILES notation for 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid?
The canonical SMILES for 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid is Cc1ccc(OC(C)(C)C(=O)O)c2c1CCC2.O=C(O)C1C2CC3(OCCO3)C1CC2Br.
What is the InChIKey of 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid?
The InChIKey is PAKGJBGCBGTQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.C10H13BrO4/c1-9-7-8-12(11-6-4-5-10(9)11)17-14(2,3)13(15)16;11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h7-8H,4-6H2,1-3H3,(H,15,16);5-8H,1-4H2,(H,12,13).
What are the key properties of 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid?
5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid has a molecular weight of 511.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid is sourced from PubChem (CID 70196031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).