(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one

C13H22O3 — CID 15362390

IUPAC(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
SMILESCC1[C@@H](C)C12C(=O)O[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H22O3/c1-7-8(2)13(7)9(3)15-11(12(4,5)6)16-10(13)14/h7-9,11H,1-6H3/t7-,8?,9-,11-,13?/m1/s1
InChIKeyZQGRAGKJKMNCJY-SKEGUTKDSA-N
MW226.32 g/mol
LogP2.59
Rot. Bonds

About (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one

(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one (PubChem CID 15362390) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
PubChem CID15362390
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
SMILESCC1[C@@H](C)C12C(=O)O[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H22O3/c1-7-8(2)13(7)9(3)15-11(12(4,5)6)16-10(13)14/h7-9,11H,1-6H3/t7-,8?,9-,11-,13?/m1/s1
InChIKeyZQGRAGKJKMNCJY-SKEGUTKDSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
(4R)-8-tert-butyl-4,10-dimethyl-7,9-dioxa-1,2-diazaspiro[4.5]dec-1-en-6-one
CID 100955096
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 10608514
(2R,5R)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 91701869
(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
CID 11770048
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
CID 100924143
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
CID 102182327
(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
CID 14739200
4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
CID 564361

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one?
The IUPAC name of (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one (CID 15362390) is (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one.
What is the SMILES notation for (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one?
The canonical SMILES for (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one is CC1[C@@H](C)C12C(=O)O[C@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one?
The InChIKey is ZQGRAGKJKMNCJY-SKEGUTKDSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-8(2)13(7)9(3)15-11(12(4,5)6)16-10(13)14/h7-9,11H,1-6H3/t7-,8?,9-,11-,13?/m1/s1.
What are the key properties of (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one?
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one has a molecular weight of 226.32 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one is sourced from PubChem (CID 15362390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).