(3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one

C6H6Br2O2 — CID 101474072

IUPAC(3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)[C@H](Br)[C@]1(C)Br
InChIInChI=1S/C6H6Br2O2/c1-3-6(2,8)4(7)5(9)10-3/h4H,1H2,2H3/t4-,6+/m0/s1
InChIKeyMPUCFRCDQHJFBH-UJURSFKZSA-N
MW269.92 g/mol
LogP1.97
Rot. Bonds

About (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one

(3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one (PubChem CID 101474072) has the molecular formula C6H6Br2O2 and a molecular weight of 269.92 g/mol. Its IUPAC name is (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one
PubChem CID101474072
Molecular FormulaC6H6Br2O2
Molecular Weight269.92 g/mol
Exact Mass267.87
IUPAC Name(3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)[C@H](Br)[C@]1(C)Br
InChIInChI=1S/C6H6Br2O2/c1-3-6(2,8)4(7)5(9)10-3/h4H,1H2,2H3/t4-,6+/m0/s1
InChIKeyMPUCFRCDQHJFBH-UJURSFKZSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.92
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one?
The IUPAC name of (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one (CID 101474072) is (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one.
What is the SMILES notation for (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one?
The canonical SMILES for (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one is C=C1OC(=O)[C@H](Br)[C@]1(C)Br.
What is the InChIKey of (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one?
The InChIKey is MPUCFRCDQHJFBH-UJURSFKZSA-N. The full InChI is InChI=1S/C6H6Br2O2/c1-3-6(2,8)4(7)5(9)10-3/h4H,1H2,2H3/t4-,6+/m0/s1.
What are the key properties of (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one?
(3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one has a molecular weight of 269.92 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dibromo-4-methyl-5-methylideneoxolan-2-one is sourced from PubChem (CID 101474072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).