(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one

C8H11Cl3O2 — CID 134985680

IUPAC(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1OC(=O)C(Cl)(Cl)[C@H]1CCl
InChIInChI=1S/C8H11Cl3O2/c1-4(2)6-5(3-9)8(10,11)7(12)13-6/h4-6H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyCOMPIQKZBOBKPP-WDSKDSINSA-N
MW245.53 g/mol
LogP2.60
Rot. Bonds2

About (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one

(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one (PubChem CID 134985680) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one
PubChem CID134985680
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1OC(=O)C(Cl)(Cl)[C@H]1CCl
InChIInChI=1S/C8H11Cl3O2/c1-4(2)6-5(3-9)8(10,11)7(12)13-6/h4-6H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyCOMPIQKZBOBKPP-WDSKDSINSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 52.60
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 (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one?
The IUPAC name of (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one (CID 134985680) is (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one?
The canonical SMILES for (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one is CC(C)[C@@H]1OC(=O)C(Cl)(Cl)[C@H]1CCl.
What is the InChIKey of (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one?
The InChIKey is COMPIQKZBOBKPP-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-4(2)6-5(3-9)8(10,11)7(12)13-6/h4-6H,3H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one?
(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one has a molecular weight of 245.53 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 134985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).