(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one

C7H8Cl2O2 — CID 134900122

IUPAC(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C\Cl)[C@@H]1CCl
InChIInChI=1S/C7H8Cl2O2/c1-4-5(2-8)6(3-9)7(10)11-4/h3-5H,2H2,1H3/b6-3-/t4-,5+/m0/s1
InChIKeyRTXVAPOQEUNLMZ-VUACRMHRSA-N
MW195.04 g/mol
LogP1.91
Rot. Bonds1

About (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one

(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one (PubChem CID 134900122) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
PubChem CID134900122
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C\Cl)[C@@H]1CCl
InChIInChI=1S/C7H8Cl2O2/c1-4-5(2-8)6(3-9)7(10)11-4/h3-5H,2H2,1H3/b6-3-/t4-,5+/m0/s1
InChIKeyRTXVAPOQEUNLMZ-VUACRMHRSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 51.91
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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Related Compounds

(4S,5R)-4,5-dimethyl-3-methylideneoxolan-2-one
CID 12789118
(4R,5S)-4,5-dimethyl-3-methylideneoxolan-2-one
CID 12789119
4,5-Dimethyl-3-methylideneoxolan-2-one
CID 12789117
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 134899609
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
CID 134981163
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 134981280
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 134981438
InChI=1/C7H10O2/c1-4-5(2)7(8)9-6(4)3/h4,6H,2H2,1,3H3/t4-,6-/m1/s
CID 5324907
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one
CID 10036438
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
CID 10376285
4-Ethyl-5-methyl-3-methylideneoxolan-2-one
CID 68848990

Frequently Asked Questions

What is the IUPAC name of (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one?
The IUPAC name of (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one (CID 134900122) is (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one.
What is the SMILES notation for (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one?
The canonical SMILES for (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one is C[C@@H]1OC(=O)/C(=C\Cl)[C@@H]1CCl.
What is the InChIKey of (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one?
The InChIKey is RTXVAPOQEUNLMZ-VUACRMHRSA-N. The full InChI is InChI=1S/C7H8Cl2O2/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,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one?
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one has a molecular weight of 195.04 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one is sourced from PubChem (CID 134900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).