(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one

C7H8Br2O2 — CID 10379114

IUPAC(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr
InChIInChI=1S/C7H8Br2O2/c1-4-5(2-8)6(3-9)7(10)11-4/h3-5H,2H2,1H3/b6-3-/t4-,5-/m0/s1
InChIKeyZKRQQMKDDIHKNS-BIBQTCKCSA-N
MW283.95 g/mol
LogP2.22
Rot. Bonds1

About (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one

(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one (PubChem CID 10379114) has the molecular formula C7H8Br2O2 and a molecular weight of 283.95 g/mol. Its IUPAC name is (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one
PubChem CID10379114
Molecular FormulaC7H8Br2O2
Molecular Weight283.95 g/mol
Exact Mass281.89
IUPAC Name(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr
InChIInChI=1S/C7H8Br2O2/c1-4-5(2-8)6(3-9)7(10)11-4/h3-5H,2H2,1H3/b6-3-/t4-,5-/m0/s1
InChIKeyZKRQQMKDDIHKNS-BIBQTCKCSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.95
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one (CID 10379114) is (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one is C[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr.
What is the InChIKey of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one?
The InChIKey is ZKRQQMKDDIHKNS-BIBQTCKCSA-N. The full InChI is InChI=1S/C7H8Br2O2/c1-4-5(2-8)6(3-9)7(10)11-4/h3-5H,2H2,1H3/b6-3-/t4-,5-/m0/s1.
What are the key properties of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one?
(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one has a molecular weight of 283.95 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-methyloxolan-2-one is sourced from PubChem (CID 10379114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).