(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C10H14O4 — CID 152857339

IUPAC(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCOCC1=CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O4/c1-10(2)13-8-6(5-12-3)4-7(11)9(8)14-10/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1
InChIKeyTWVHEPLWRNWKNL-BDAKNGLRSA-N
MW198.22 g/mol
LogP0.66
Rot. Bonds2

About (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 152857339) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID152857339
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCOCC1=CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O4/c1-10(2)13-8-6(5-12-3)4-7(11)9(8)14-10/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1
InChIKeyTWVHEPLWRNWKNL-BDAKNGLRSA-N
XLogP0.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 152857339) is (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is COCC1=CC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is TWVHEPLWRNWKNL-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)13-8-6(5-12-3)4-7(11)9(8)14-10/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 198.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 152857339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).