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

C10H14O3 — CID 59608025

IUPAC(3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@@H](C=C[C@H]2C2CO2)O1
InChIInChI=1S/C10H14O3/c1-10(2)12-7-4-3-6(8-5-11-8)9(7)13-10/h3-4,6-9H,5H2,1-2H3/t6-,7+,8?,9-/m0/s1
InChIKeyXFIPXQZWTWECRF-CUIKDFOKSA-N
MW182.22 g/mol
LogP1.09
Rot. Bonds1

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

(3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 59608025) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID59608025
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@@H](C=C[C@H]2C2CO2)O1
InChIInChI=1S/C10H14O3/c1-10(2)12-7-4-3-6(8-5-11-8)9(7)13-10/h3-4,6-9H,5H2,1-2H3/t6-,7+,8?,9-/m0/s1
InChIKeyXFIPXQZWTWECRF-CUIKDFOKSA-N
XLogP1.09
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (CID 59608025) is (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is CC1(C)O[C@@H]2[C@@H](C=C[C@H]2C2CO2)O1.
What is the InChIKey of (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is XFIPXQZWTWECRF-CUIKDFOKSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)12-7-4-3-6(8-5-11-8)9(7)13-10/h3-4,6-9H,5H2,1-2H3/t6-,7+,8?,9-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
(3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 182.22 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 59608025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).