[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate

C11H18O4 — CID 134861407

IUPAC[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCO[C@@]12CCC[C@@H](C)O2
InChIInChI=1S/C11H18O4/c1-8-4-3-6-11(15-8)10(5-7-13-11)14-9(2)12/h8,10H,3-7H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyAHNNNLLHBNTTQG-DVVUODLYSA-N
MW214.26 g/mol
LogP1.62
Rot. Bonds1

About [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate

[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate (PubChem CID 134861407) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate
PubChem CID134861407
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCO[C@@]12CCC[C@@H](C)O2
InChIInChI=1S/C11H18O4/c1-8-4-3-6-11(15-8)10(5-7-13-11)14-9(2)12/h8,10H,3-7H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyAHNNNLLHBNTTQG-DVVUODLYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate?
The IUPAC name of [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate (CID 134861407) is [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate.
What is the SMILES notation for [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate?
The canonical SMILES for [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate is CC(=O)O[C@H]1CCO[C@@]12CCC[C@@H](C)O2.
What is the InChIKey of [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate?
The InChIKey is AHNNNLLHBNTTQG-DVVUODLYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8-4-3-6-11(15-8)10(5-7-13-11)14-9(2)12/h8,10H,3-7H2,1-2H3/t8-,10+,11-/m1/s1.
What are the key properties of [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate?
[(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate has a molecular weight of 214.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-4-yl] acetate is sourced from PubChem (CID 134861407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).