(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]

C15H16Br2O4 — CID 125180763

IUPAC(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]
SMILESBrC1=C[C@@H]2[C@H]([C@@H]3C=C[C@@]2(Br)[C@H]3C2OCCO2)C12OCCO2
InChIInChI=1S/C15H16Br2O4/c16-10-7-9-11(15(10)20-5-6-21-15)8-1-2-14(9,17)12(8)13-18-3-4-19-13/h1-2,7-9,11-13H,3-6H2/t8-,9+,11-,12+,14-/m0/s1
InChIKeyUQAUDBBKHNHHEV-JMEFFGAQSA-N
MW420.10 g/mol
LogP2.58
Rot. Bonds1

About (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]

(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene] (PubChem CID 125180763) has the molecular formula C15H16Br2O4 and a molecular weight of 420.10 g/mol. Its IUPAC name is (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene].

Molecular Properties

Compound Name(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]
PubChem CID125180763
Molecular FormulaC15H16Br2O4
Molecular Weight420.10 g/mol
Exact Mass417.94
IUPAC Name(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]
SMILESBrC1=C[C@@H]2[C@H]([C@@H]3C=C[C@@]2(Br)[C@H]3C2OCCO2)C12OCCO2
InChIInChI=1S/C15H16Br2O4/c16-10-7-9-11(15(10)20-5-6-21-15)8-1-2-14(9,17)12(8)13-18-3-4-19-13/h1-2,7-9,11-13H,3-6H2/t8-,9+,11-,12+,14-/m0/s1
InChIKeyUQAUDBBKHNHHEV-JMEFFGAQSA-N
XLogP2.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]?
The IUPAC name of (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene] (CID 125180763) is (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene].
What is the SMILES notation for (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]?
The canonical SMILES for (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene] is BrC1=C[C@@H]2[C@H]([C@@H]3C=C[C@@]2(Br)[C@H]3C2OCCO2)C12OCCO2.
What is the InChIKey of (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]?
The InChIKey is UQAUDBBKHNHHEV-JMEFFGAQSA-N. The full InChI is InChI=1S/C15H16Br2O4/c16-10-7-9-11(15(10)20-5-6-21-15)8-1-2-14(9,17)12(8)13-18-3-4-19-13/h1-2,7-9,11-13H,3-6H2/t8-,9+,11-,12+,14-/m0/s1.
What are the key properties of (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]?
(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene] has a molecular weight of 420.10 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene] is sourced from PubChem (CID 125180763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).