(3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

C10H12Cl2O2 — CID 10889871

IUPAC(3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC/C(Cl)=C1/C(=O)O[C@@H]2CC(CCl)C[C@H]12
InChIInChI=1S/C10H12Cl2O2/c1-5(12)9-7-2-6(4-11)3-8(7)14-10(9)13/h6-8H,2-4H2,1H3/b9-5-/t6?,7-,8+/m0/s1
InChIKeyULNNZJOWNBGJIM-ROMBYWPUSA-N
MW235.11 g/mol
LogP2.69
Rot. Bonds1

About (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

(3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 10889871) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
PubChem CID10889871
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Name(3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC/C(Cl)=C1/C(=O)O[C@@H]2CC(CCl)C[C@H]12
InChIInChI=1S/C10H12Cl2O2/c1-5(12)9-7-2-6(4-11)3-8(7)14-10(9)13/h6-8H,2-4H2,1H3/b9-5-/t6?,7-,8+/m0/s1
InChIKeyULNNZJOWNBGJIM-ROMBYWPUSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.69
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

(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165
(3E,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-propyloxolan-2-one
CID 10444151
(3Z,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 11832316
(3Z,4R,5R)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 11781333
(4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 57359525

Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (CID 10889871) is (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is C/C(Cl)=C1/C(=O)O[C@@H]2CC(CCl)C[C@H]12.
What is the InChIKey of (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is ULNNZJOWNBGJIM-ROMBYWPUSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-5(12)9-7-2-6(4-11)3-8(7)14-10(9)13/h6-8H,2-4H2,1H3/b9-5-/t6?,7-,8+/m0/s1.
What are the key properties of (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
(3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 235.11 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,6aR)-3-(1-chloroethylidene)-5-(chloromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 10889871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).