methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate

C11H18O4 — CID 11694204

IUPACmethyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
SMILESCOC(=O)C[C@@]12CCC[C@@H]1OC(C)(C)O2
InChIInChI=1S/C11H18O4/c1-10(2)14-8-5-4-6-11(8,15-10)7-9(12)13-3/h8H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyXVMSXNGLDPHQHU-KWQFWETISA-N
MW214.26 g/mol
LogP1.62
Rot. Bonds2

About methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate

methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate (PubChem CID 11694204) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
PubChem CID11694204
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
SMILESCOC(=O)C[C@@]12CCC[C@@H]1OC(C)(C)O2
InChIInChI=1S/C11H18O4/c1-10(2)14-8-5-4-6-11(8,15-10)7-9(12)13-3/h8H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyXVMSXNGLDPHQHU-KWQFWETISA-N
XLogP1.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate (CID 11694204) is methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate is COC(=O)C[C@@]12CCC[C@@H]1OC(C)(C)O2.
What is the InChIKey of methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate?
The InChIKey is XVMSXNGLDPHQHU-KWQFWETISA-N. The full InChI is InChI=1S/C11H18O4/c1-10(2)14-8-5-4-6-11(8,15-10)7-9(12)13-3/h8H,4-7H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate?
methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate has a molecular weight of 214.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate is sourced from PubChem (CID 11694204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).