(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C9H14O4 — CID 11084565

IUPAC(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CO)CC(=O)[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h5,7-8,10H,3-4H2,1-2H3/t5-,7-,8+/m1/s1
InChIKeyZLZGVUUQABCZTH-NJUXHZRNSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds1

About (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 11084565) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID11084565
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CO)CC(=O)[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h5,7-8,10H,3-4H2,1-2H3/t5-,7-,8+/m1/s1
InChIKeyZLZGVUUQABCZTH-NJUXHZRNSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 11084565) is (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2[C@@H](CO)CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is ZLZGVUUQABCZTH-NJUXHZRNSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h5,7-8,10H,3-4H2,1-2H3/t5-,7-,8+/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 186.21 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 11084565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).