(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid

C12H11BrO4 — CID 98509723

IUPAC(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
SMILESO=C(O)C12C3[C@@H]4[C@@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2
InChIInChI=1S/C12H11BrO4/c13-11-6-3-7(11)5-8(12(11)16-1-2-17-12)4(6)10(3,5)9(14)15/h3-8H,1-2H2,(H,14,15)/t3?,4-,5-,6-,7+,8?,10?,11?/m1/s1
InChIKeyZGOHSJGPNWPPHD-DHSJGPOXSA-N
MW299.12 g/mol
LogP0.70
Rot. Bonds1

About (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid

(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid (PubChem CID 98509723) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid.

Molecular Properties

Compound Name(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
PubChem CID98509723
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
SMILESO=C(O)C12C3[C@@H]4[C@@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2
InChIInChI=1S/C12H11BrO4/c13-11-6-3-7(11)5-8(12(11)16-1-2-17-12)4(6)10(3,5)9(14)15/h3-8H,1-2H2,(H,14,15)/t3?,4-,5-,6-,7+,8?,10?,11?/m1/s1
InChIKeyZGOHSJGPNWPPHD-DHSJGPOXSA-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 (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid with MolForge

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Related Compounds

(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
CID 90482652
(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
CID 124836858
CID 124836858
CID 98480064
CID 98480064
(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
CID 99723095
ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
CID 11878107
CID 129431522
CID 129431522
1,3-bis[(1'S,2'S,3'R,4'S,5'R,6'S,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]urea
CID 124836928
(1'S,2'S,3'S,4'R,5'S,7'S,8'R,9'R)-5',9'-dibromospiro[1,3-dioxolane-2,6'-pentacyclo[5.4.0.02,5.03,9.04,8]undecane]-10'-one
CID 124836629
(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271301
(1R)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271302

Frequently Asked Questions

What is the IUPAC name of (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid?
The IUPAC name of (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid (CID 98509723) is (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid.
What is the SMILES notation for (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid?
The canonical SMILES for (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid is O=C(O)C12C3[C@@H]4[C@@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2.
What is the InChIKey of (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid?
The InChIKey is ZGOHSJGPNWPPHD-DHSJGPOXSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-11-6-3-7(11)5-8(12(11)16-1-2-17-12)4(6)10(3,5)9(14)15/h3-8H,1-2H2,(H,14,15)/t3?,4-,5-,6-,7+,8?,10?,11?/m1/s1.
What are the key properties of (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid?
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]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 (2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid is sourced from PubChem (CID 98509723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).