(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid

C12H11BrO4 — CID 124725067

IUPAC(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
SMILESO=C(O)[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1
InChIInChI=1S/C12H11BrO4/c13-11-5-3-4(5)10(9(14)15)7(8(10)11)6(3)12(11)16-1-2-17-12/h3-8H,1-2H2,(H,14,15)/t3-,4+,5+,6-,7+,8+,10+,11-/m0/s1
InChIKeyCNZAUKZNFCYPHT-QLFFKINMSA-N
MW299.12 g/mol
LogP0.70
Rot. Bonds1

About (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid

(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid (PubChem CID 124725067) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid.

Molecular Properties

Compound Name(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
PubChem CID124725067
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
SMILESO=C(O)[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1
InChIInChI=1S/C12H11BrO4/c13-11-5-3-4(5)10(9(14)15)7(8(10)11)6(3)12(11)16-1-2-17-12/h3-8H,1-2H2,(H,14,15)/t3-,4+,5+,6-,7+,8+,10+,11-/m0/s1
InChIKeyCNZAUKZNFCYPHT-QLFFKINMSA-N
XLogP0.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid?
The IUPAC name of (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid (CID 124725067) is (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid.
What is the SMILES notation for (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid?
The canonical SMILES for (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid is O=C(O)[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1.
What is the InChIKey of (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid?
The InChIKey is CNZAUKZNFCYPHT-QLFFKINMSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-11-5-3-4(5)10(9(14)15)7(8(10)11)6(3)12(11)16-1-2-17-12/h3-8H,1-2H2,(H,14,15)/t3-,4+,5+,6-,7+,8+,10+,11-/m0/s1.
What are the key properties of (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid?
(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid has a molecular weight of 299.12 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid is sourced from PubChem (CID 124725067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).