(5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one

C13H22O3 — CID 10878871

IUPAC(5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
SMILESCC(C)[C@@H]1CC(=O)CC[C@]12COC(C)(C)O2
InChIInChI=1S/C13H22O3/c1-9(2)11-7-10(14)5-6-13(11)8-15-12(3,4)16-13/h9,11H,5-8H2,1-4H3/t11-,13-/m0/s1
InChIKeyVTTOZCLDTBCPJJ-AAEUAGOBSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds1

About (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one

(5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one (PubChem CID 10878871) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
PubChem CID10878871
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
SMILESCC(C)[C@@H]1CC(=O)CC[C@]12COC(C)(C)O2
InChIInChI=1S/C13H22O3/c1-9(2)11-7-10(14)5-6-13(11)8-15-12(3,4)16-13/h9,11H,5-8H2,1-4H3/t11-,13-/m0/s1
InChIKeyVTTOZCLDTBCPJJ-AAEUAGOBSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one (CID 10878871) is (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one is CC(C)[C@@H]1CC(=O)CC[C@]12COC(C)(C)O2.
What is the InChIKey of (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
The InChIKey is VTTOZCLDTBCPJJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)11-7-10(14)5-6-13(11)8-15-12(3,4)16-13/h9,11H,5-8H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
(5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one has a molecular weight of 226.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 10878871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).