(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid

C10H16O4 — CID 122532203

IUPAC(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H16O4/c1-5-4-6(9(11)12)8-7(5)13-10(2,3)14-8/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m1/s1
InChIKeyCMAIBHIRIRETEK-VGRMVHKJSA-N
MW200.23 g/mol
LogP1.25
Rot. Bonds1

About (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid

(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid (PubChem CID 122532203) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
PubChem CID122532203
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H16O4/c1-5-4-6(9(11)12)8-7(5)13-10(2,3)14-8/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m1/s1
InChIKeyCMAIBHIRIRETEK-VGRMVHKJSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
The IUPAC name of (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid (CID 122532203) is (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
The canonical SMILES for (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid is C[C@@H]1C[C@H](C(=O)O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
The InChIKey is CMAIBHIRIRETEK-VGRMVHKJSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-6(9(11)12)8-7(5)13-10(2,3)14-8/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid is sourced from PubChem (CID 122532203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).