(3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C9H14O3 — CID 58329265

IUPAC(3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESC[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O3/c1-5-4-6(10)8-7(5)11-9(2,3)12-8/h5,7-8H,4H2,1-3H3/t5-,7+,8-/m0/s1
InChIKeyGUDHSZDLAJUZNF-ARDNSNSESA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds

About (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 58329265) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID58329265
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESC[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O3/c1-5-4-6(10)8-7(5)11-9(2,3)12-8/h5,7-8H,4H2,1-3H3/t5-,7+,8-/m0/s1
InChIKeyGUDHSZDLAJUZNF-ARDNSNSESA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 58329265) is (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is C[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is GUDHSZDLAJUZNF-ARDNSNSESA-N. The full InChI is InChI=1S/C9H14O3/c1-5-4-6(10)8-7(5)11-9(2,3)12-8/h5,7-8H,4H2,1-3H3/t5-,7+,8-/m0/s1.
What are the key properties of (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 58329265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).