CID 11891927

C12H16Br2O4 — CID 11891927

IUPAC—
SMILESBr[C@@H]1C[C@@H]2[C@@H](C[C@H](Br)C23OCCO3)C12OCCO2
InChIInChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10+/m1/s1
InChIKeyKTSSPGNMSGIYQK-KYXWUPHJSA-N
MW384.06 g/mol
LogP2.04
Rot. Bonds

About CID 11891927

CID 11891927 (PubChem CID 11891927) has the molecular formula C12H16Br2O4 and a molecular weight of 384.06 g/mol.

Molecular Properties

Compound NameCID 11891927
PubChem CID11891927
Molecular FormulaC12H16Br2O4
Molecular Weight384.06 g/mol
Exact Mass381.94
IUPAC Name—
SMILESBr[C@@H]1C[C@@H]2[C@@H](C[C@H](Br)C23OCCO3)C12OCCO2
InChIInChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10+/m1/s1
InChIKeyKTSSPGNMSGIYQK-KYXWUPHJSA-N
XLogP2.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.06
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol
CID 162412840
(1'R,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol
CID 162412844
Dispiro[1,3-dioxolane-2,1'(4'H)-cyclobutadicyclopentene-4',2''-[1,3]dioxolane], 2',5'-dibromooctahydro-
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CID 1215021
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2',5'-Dibromo-1',2',3',3'a,4',5',6'a-octahydrodispiro[(1,3)-dioxolane-2,3'-pentalene-6',2''-(1,3)-dioxolane]
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CID 6566147
CID 7241200
CID 7241200
CID 7241201
CID 7241201
CID 7241202
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CID 11891926
CID 11891926

Frequently Asked Questions

What is the IUPAC name of CID 11891927?
The IUPAC name of CID 11891927 (CID 11891927) is not available.
What is the SMILES notation for CID 11891927?
The canonical SMILES for CID 11891927 is Br[C@@H]1C[C@@H]2[C@@H](C[C@H](Br)C23OCCO3)C12OCCO2.
What is the InChIKey of CID 11891927?
The InChIKey is KTSSPGNMSGIYQK-KYXWUPHJSA-N. The full InChI is InChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10+/m1/s1.
What are the key properties of CID 11891927?
CID 11891927 has a molecular weight of 384.06 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11891927 is sourced from PubChem (CID 11891927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).