(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one

C9H10Cl2O2 — CID 10036438

IUPAC(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@@H]1OC(=O)/C(=C\Cl)[C@H]1CCl
InChIInChI=1S/C9H10Cl2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h2,5-6,8H,1,3-4H2/b7-5-/t6-,8+/m1/s1
InChIKeyMYQIYIRTBSCXCH-BQHCTPAVSA-N
MW221.08 g/mol
LogP2.47
Rot. Bonds3

About (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one

(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one (PubChem CID 10036438) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one
PubChem CID10036438
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@@H]1OC(=O)/C(=C\Cl)[C@H]1CCl
InChIInChI=1S/C9H10Cl2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h2,5-6,8H,1,3-4H2/b7-5-/t6-,8+/m1/s1
InChIKeyMYQIYIRTBSCXCH-BQHCTPAVSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 101648017
3-Methylidene-4,5-bis(prop-2-enyl)oxolan-2-one
CID 134857181
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 134899609
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 134899823
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
CID 134900122
(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
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
CID 10376285
(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 11085412
(3Z,4R,5R)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945396

Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one (CID 10036438) is (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one is C=CC[C@@H]1OC(=O)/C(=C\Cl)[C@H]1CCl.
What is the InChIKey of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one?
The InChIKey is MYQIYIRTBSCXCH-BQHCTPAVSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h2,5-6,8H,1,3-4H2/b7-5-/t6-,8+/m1/s1.
What are the key properties of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one?
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one has a molecular weight of 221.08 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one is sourced from PubChem (CID 10036438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).