(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one

C8H10Cl2O3 — CID 135060048

IUPAC(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
SMILESCOC/C(Cl)=C1/C(=O)OC[C@@H]1CCl
InChIInChI=1S/C8H10Cl2O3/c1-12-4-6(10)7-5(2-9)3-13-8(7)11/h5H,2-4H2,1H3/b7-6-/t5-/m0/s1
InChIKeyOVUNXSSQXXVDGN-KIYVOPAJSA-N
MW225.07 g/mol
LogP1.54
Rot. Bonds3

About (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one

(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one (PubChem CID 135060048) has the molecular formula C8H10Cl2O3 and a molecular weight of 225.07 g/mol. Its IUPAC name is (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
PubChem CID135060048
Molecular FormulaC8H10Cl2O3
Molecular Weight225.07 g/mol
Exact Mass224.00
IUPAC Name(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
SMILESCOC/C(Cl)=C1/C(=O)OC[C@@H]1CCl
InChIInChI=1S/C8H10Cl2O3/c1-12-4-6(10)7-5(2-9)3-13-8(7)11/h5H,2-4H2,1H3/b7-6-/t5-/m0/s1
InChIKeyOVUNXSSQXXVDGN-KIYVOPAJSA-N
XLogP1.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4R)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 102394958
(3E,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 135055930
(3E,4R)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 135060044
(3Z)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 154711919
(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 10330271
(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421645
(3Z)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421646
(3Z)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 10442638
(3Z)-3-(1-chloroethylidene)-4-methyloxolan-2-one
CID 101840509
(3Z)-3-(1-chlorohexylidene)-4-methyloxolan-2-one
CID 101840512
(3Z,4R)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 102394959
(3Z)-4-(2-chloroethyl)-3-(1-chloroethylidene)oxolan-2-one
CID 102394962

Frequently Asked Questions

What is the IUPAC name of (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one?
The IUPAC name of (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one (CID 135060048) is (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one.
What is the SMILES notation for (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one?
The canonical SMILES for (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one is COC/C(Cl)=C1/C(=O)OC[C@@H]1CCl.
What is the InChIKey of (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one?
The InChIKey is OVUNXSSQXXVDGN-KIYVOPAJSA-N. The full InChI is InChI=1S/C8H10Cl2O3/c1-12-4-6(10)7-5(2-9)3-13-8(7)11/h5H,2-4H2,1H3/b7-6-/t5-/m0/s1.
What are the key properties of (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one?
(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one has a molecular weight of 225.07 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one is sourced from PubChem (CID 135060048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).