(3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one

C10H11BrO3 — CID 162412839

IUPAC(3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
SMILESO=C1C=C[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C10H11BrO3/c11-9-5-6-7(1-2-8(6)12)10(9)13-3-4-14-10/h1-2,6-7,9H,3-5H2/t6-,7-,9?/m1/s1
InChIKeyYQFQQWQGWFLASW-UMPGHQJDSA-N
MW259.10 g/mol
LogP1.27
Rot. Bonds

About (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one

(3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one (PubChem CID 162412839) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
PubChem CID162412839
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name(3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
SMILESO=C1C=C[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C10H11BrO3/c11-9-5-6-7(1-2-8(6)12)10(9)13-3-4-14-10/h1-2,6-7,9H,3-5H2/t6-,7-,9?/m1/s1
InChIKeyYQFQQWQGWFLASW-UMPGHQJDSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The IUPAC name of (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one (CID 162412839) is (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one.
What is the SMILES notation for (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The canonical SMILES for (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one is O=C1C=C[C@@H]2[C@H]1CC(Br)C21OCCO1.
What is the InChIKey of (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The InChIKey is YQFQQWQGWFLASW-UMPGHQJDSA-N. The full InChI is InChI=1S/C10H11BrO3/c11-9-5-6-7(1-2-8(6)12)10(9)13-3-4-14-10/h1-2,6-7,9H,3-5H2/t6-,7-,9?/m1/s1.
What are the key properties of (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
(3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one has a molecular weight of 259.10 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aR)-5'-bromospiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one is sourced from PubChem (CID 162412839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).