(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one

C6H7ClO3 — CID 55253211

IUPAC(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESO=C1O[C@H](CCl)C[C@H]2O[C@@H]12
InChIInChI=1S/C6H7ClO3/c7-2-3-1-4-5(10-4)6(8)9-3/h3-5H,1-2H2/t3-,4+,5+/m0/s1
InChIKeyHQYGUUVREGEIKN-VPENINKCSA-N
MW162.57 g/mol
LogP0.31
Rot. Bonds1

About (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one

(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one (PubChem CID 55253211) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one
PubChem CID55253211
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESO=C1O[C@H](CCl)C[C@H]2O[C@@H]12
InChIInChI=1S/C6H7ClO3/c7-2-3-1-4-5(10-4)6(8)9-3/h3-5H,1-2H2/t3-,4+,5+/m0/s1
InChIKeyHQYGUUVREGEIKN-VPENINKCSA-N
XLogP0.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(chloromethyl)oxetan-2-one
CID 58067872
5-(chloromethyl)-1,4-dioxane-2,3-dione
CID 11051998
(3S,5R)-3-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 11137204
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-one
CID 14859657
5-(chloromethyl)-1,3-oxathiolan-2-one
CID 14024148
(1R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 14557073
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 12711615
(3R)-5-(hydroxymethyl)-3-(methylamino)oxolan-2-one
CID 163712625
(5R)-5-(chloromethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11310370
(3S,5R)-5-butyl-3-chlorooxolan-2-one
CID 92951740

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one (CID 55253211) is (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one is O=C1O[C@H](CCl)C[C@H]2O[C@@H]12.
What is the InChIKey of (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The InChIKey is HQYGUUVREGEIKN-VPENINKCSA-N. The full InChI is InChI=1S/C6H7ClO3/c7-2-3-1-4-5(10-4)6(8)9-3/h3-5H,1-2H2/t3-,4+,5+/m0/s1.
What are the key properties of (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one?
(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one has a molecular weight of 162.57 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 55253211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).