CID 125180640

C14H14Br2O4 — CID 125180640

IUPAC—
SMILESBrC1=C[C@@H]2[C@H]3C=C[C@](Br)([C@@H]2C12OCCO2)C31OCCO1
InChIInChI=1S/C14H14Br2O4/c15-10-7-8-9-1-2-12(16,14(9)19-5-6-20-14)11(8)13(10)17-3-4-18-13/h1-2,7-9,11H,3-6H2/t8-,9-,11-,12+/m1/s1
InChIKeyISMYXJXZOODLQC-IQIPOGNMSA-N
MW406.07 g/mol
LogP2.33
Rot. Bonds

About CID 125180640

CID 125180640 (PubChem CID 125180640) has the molecular formula C14H14Br2O4 and a molecular weight of 406.07 g/mol.

Molecular Properties

Compound NameCID 125180640
PubChem CID125180640
Molecular FormulaC14H14Br2O4
Molecular Weight406.07 g/mol
Exact Mass403.93
IUPAC Name—
SMILESBrC1=C[C@@H]2[C@H]3C=C[C@](Br)([C@@H]2C12OCCO2)C31OCCO1
InChIInChI=1S/C14H14Br2O4/c15-10-7-8-9-1-2-12(16,14(9)19-5-6-20-14)11(8)13(10)17-3-4-18-13/h1-2,7-9,11H,3-6H2/t8-,9-,11-,12+/m1/s1
InChIKeyISMYXJXZOODLQC-IQIPOGNMSA-N
XLogP2.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 52.33
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'}

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Related Compounds

CID 98122419
CID 98122419
(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
(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one
CID 98482038
CID 98378717
CID 98378717
(1'S,4'R,7'S)-7'-hydroxy-1',4'-dimethylspiro[1,3-dioxolane-2,8'-bicyclo[2.2.2]oct-5-ene]-2'-one
CID 51050611
1-methoxy-2,3-dimethyl-5,8-dioxaspiro[3.4]oct-2-ene
CID 45091102
CID 98519509
CID 98519509
(1'R,2'R,6'R,7'R)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 177447146
(7S)-9-bromo-8-methyl-1,4-dioxaspiro[4.4]non-8-en-7-ol
CID 53474575
CID 129431522
CID 129431522
(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
(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

Frequently Asked Questions

What is the IUPAC name of CID 125180640?
The IUPAC name of CID 125180640 (CID 125180640) is not available.
What is the SMILES notation for CID 125180640?
The canonical SMILES for CID 125180640 is BrC1=C[C@@H]2[C@H]3C=C[C@](Br)([C@@H]2C12OCCO2)C31OCCO1.
What is the InChIKey of CID 125180640?
The InChIKey is ISMYXJXZOODLQC-IQIPOGNMSA-N. The full InChI is InChI=1S/C14H14Br2O4/c15-10-7-8-9-1-2-12(16,14(9)19-5-6-20-14)11(8)13(10)17-3-4-18-13/h1-2,7-9,11H,3-6H2/t8-,9-,11-,12+/m1/s1.
What are the key properties of CID 125180640?
CID 125180640 has a molecular weight of 406.07 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 125180640 is sourced from PubChem (CID 125180640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).