[(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate

C14H22O6 — CID 67902463

IUPAC[(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
SMILESCOCOC(C)C1=C[C@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H22O6/c1-8(17-7-16-5)10-6-11(18-9(2)15)13-12(10)19-14(3,4)20-13/h6,8,11-13H,7H2,1-5H3/t8?,11-,12+,13-/m0/s1
InChIKeyKOVQGYZQWPBOJM-LGPYELJSSA-N
MW286.32 g/mol
LogP1.39
Rot. Bonds5

About [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate

[(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate (PubChem CID 67902463) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
PubChem CID67902463
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
SMILESCOCOC(C)C1=C[C@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H22O6/c1-8(17-7-16-5)10-6-11(18-9(2)15)13-12(10)19-14(3,4)20-13/h6,8,11-13H,7H2,1-5H3/t8?,11-,12+,13-/m0/s1
InChIKeyKOVQGYZQWPBOJM-LGPYELJSSA-N
XLogP1.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate (CID 67902463) is [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate is COCOC(C)C1=C[C@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
The InChIKey is KOVQGYZQWPBOJM-LGPYELJSSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(17-7-16-5)10-6-11(18-9(2)15)13-12(10)19-14(3,4)20-13/h6,8,11-13H,7H2,1-5H3/t8?,11-,12+,13-/m0/s1.
What are the key properties of [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
[(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate has a molecular weight of 286.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 67902463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).