(3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one

C14H17BrO3 — CID 162412843

IUPAC(3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one
SMILESO=C1C2=CCCCC2[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C14H17BrO3/c15-11-7-10-12(14(11)17-5-6-18-14)8-3-1-2-4-9(8)13(10)16/h4,8,10-12H,1-3,5-7H2/t8?,10-,11?,12-/m1/s1
InChIKeyNCCDGIOVIGDBIO-QBXIENIFSA-N
MW313.19 g/mol
LogP2.44
Rot. Bonds

About (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one

(3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one (PubChem CID 162412843) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one.

Molecular Properties

Compound Name(3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one
PubChem CID162412843
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one
SMILESO=C1C2=CCCCC2[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C14H17BrO3/c15-11-7-10-12(14(11)17-5-6-18-14)8-3-1-2-4-9(8)13(10)16/h4,8,10-12H,1-3,5-7H2/t8?,10-,11?,12-/m1/s1
InChIKeyNCCDGIOVIGDBIO-QBXIENIFSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.44
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,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one?
The IUPAC name of (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one (CID 162412843) is (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one.
What is the SMILES notation for (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one?
The canonical SMILES for (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one is O=C1C2=CCCCC2[C@@H]2[C@H]1CC(Br)C21OCCO1.
What is the InChIKey of (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one?
The InChIKey is NCCDGIOVIGDBIO-QBXIENIFSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-11-7-10-12(14(11)17-5-6-18-14)8-3-1-2-4-9(8)13(10)16/h4,8,10-12H,1-3,5-7H2/t8?,10-,11?,12-/m1/s1.
What are the key properties of (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one?
(3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one has a molecular weight of 313.19 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,8'bR)-2'-bromospiro[1,3-dioxolane-2,1'-2,3,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene]-4'-one is sourced from PubChem (CID 162412843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).