(1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

C9H13BrO3 — CID 12581328

IUPAC(1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESO[C@H]1C[C@@H]2[C@@H](CC23OCCO3)[C@@H]1Br
InChIInChI=1S/C9H13BrO3/c10-8-5-4-9(12-1-2-13-9)6(5)3-7(8)11/h5-8,11H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyMELZJCIQXGEWAO-NGJRWZKOSA-N
MW249.10 g/mol
LogP0.89
Rot. Bonds

About (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

(1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (PubChem CID 12581328) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.

Molecular Properties

Compound Name(1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
PubChem CID12581328
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESO[C@H]1C[C@@H]2[C@@H](CC23OCCO3)[C@@H]1Br
InChIInChI=1S/C9H13BrO3/c10-8-5-4-9(12-1-2-13-9)6(5)3-7(8)11/h5-8,11H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyMELZJCIQXGEWAO-NGJRWZKOSA-N
XLogP0.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 50.89
H-Bond Donors ≤ 51
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 (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The IUPAC name of (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (CID 12581328) is (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.
What is the SMILES notation for (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The canonical SMILES for (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is O[C@H]1C[C@@H]2[C@@H](CC23OCCO3)[C@@H]1Br.
What is the InChIKey of (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The InChIKey is MELZJCIQXGEWAO-NGJRWZKOSA-N. The full InChI is InChI=1S/C9H13BrO3/c10-8-5-4-9(12-1-2-13-9)6(5)3-7(8)11/h5-8,11H,1-4H2/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
(1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol has a molecular weight of 249.10 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'S,5'R)-2'-bromospiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is sourced from PubChem (CID 12581328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).