(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole

C8H11ClO2 — CID 166438169

IUPAC(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@H](C=C[C@@H]2Cl)O1
InChIInChI=1S/C8H11ClO2/c1-8(2)10-6-4-3-5(9)7(6)11-8/h3-7H,1-2H3/t5-,6-,7+/m0/s1
InChIKeyVJYGZBGPLKQTKH-LYFYHCNISA-N
MW174.63 g/mol
LogP1.68
Rot. Bonds

About (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole

(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 166438169) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID166438169
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@H](C=C[C@@H]2Cl)O1
InChIInChI=1S/C8H11ClO2/c1-8(2)10-6-4-3-5(9)7(6)11-8/h3-7H,1-2H3/t5-,6-,7+/m0/s1
InChIKeyVJYGZBGPLKQTKH-LYFYHCNISA-N
XLogP1.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (CID 166438169) is (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is CC1(C)O[C@H]2[C@H](C=C[C@@H]2Cl)O1.
What is the InChIKey of (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is VJYGZBGPLKQTKH-LYFYHCNISA-N. The full InChI is InChI=1S/C8H11ClO2/c1-8(2)10-6-4-3-5(9)7(6)11-8/h3-7H,1-2H3/t5-,6-,7+/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 174.63 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 166438169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).