(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one

C12H20O3 — CID 10081909

IUPAC(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCC[C@@H]1CCC[C@@]2(CC(=O)C[C@@H](C)O2)O1
InChIInChI=1S/C12H20O3/c1-3-11-5-4-6-12(15-11)8-10(13)7-9(2)14-12/h9,11H,3-8H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyMXRBKUWWJXYZNI-JLLWLGSASA-N
MW212.29 g/mol
LogP2.43
Rot. Bonds1

About (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one

(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one (PubChem CID 10081909) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID10081909
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCC[C@@H]1CCC[C@@]2(CC(=O)C[C@@H](C)O2)O1
InChIInChI=1S/C12H20O3/c1-3-11-5-4-6-12(15-11)8-10(13)7-9(2)14-12/h9,11H,3-8H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyMXRBKUWWJXYZNI-JLLWLGSASA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
The IUPAC name of (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one (CID 10081909) is (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one.
What is the SMILES notation for (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
The canonical SMILES for (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one is CC[C@@H]1CCC[C@@]2(CC(=O)C[C@@H](C)O2)O1.
What is the InChIKey of (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
The InChIKey is MXRBKUWWJXYZNI-JLLWLGSASA-N. The full InChI is InChI=1S/C12H20O3/c1-3-11-5-4-6-12(15-11)8-10(13)7-9(2)14-12/h9,11H,3-8H2,1-2H3/t9-,11-,12+/m1/s1.
What are the key properties of (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one has a molecular weight of 212.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one is sourced from PubChem (CID 10081909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).