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

C11H18O4 — CID 122532204

IUPACmethyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O4/c1-6-5-7(10(12)13-4)9-8(6)14-11(2,3)15-9/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m1/s1
InChIKeyZHEVFZBDEKEZMB-RYPBNFRJSA-N
MW214.26 g/mol
LogP1.34
Rot. Bonds1

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

methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate (PubChem CID 122532204) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
PubChem CID122532204
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O4/c1-6-5-7(10(12)13-4)9-8(6)14-11(2,3)15-9/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m1/s1
InChIKeyZHEVFZBDEKEZMB-RYPBNFRJSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate (CID 122532204) is methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate is COC(=O)[C@H]1C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
The InChIKey is ZHEVFZBDEKEZMB-RYPBNFRJSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-5-7(10(12)13-4)9-8(6)14-11(2,3)15-9/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate?
methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 122532204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).