(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one

C10H14O3 — CID 101096669

IUPAC(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
SMILESC[C@H]1OC(C)(C)O[C@@]12C=CC(=O)C2
InChIInChI=1S/C10H14O3/c1-7-10(5-4-8(11)6-10)13-9(2,3)12-7/h4-5,7H,6H2,1-3H3/t7-,10-/m1/s1
InChIKeyOUYQROQKQODOLB-GMSGAONNSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds

About (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one

(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 101096669) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
PubChem CID101096669
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
SMILESC[C@H]1OC(C)(C)O[C@@]12C=CC(=O)C2
InChIInChI=1S/C10H14O3/c1-7-10(5-4-8(11)6-10)13-9(2,3)12-7/h4-5,7H,6H2,1-3H3/t7-,10-/m1/s1
InChIKeyOUYQROQKQODOLB-GMSGAONNSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one (CID 101096669) is (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one is C[C@H]1OC(C)(C)O[C@@]12C=CC(=O)C2.
What is the InChIKey of (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is OUYQROQKQODOLB-GMSGAONNSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-10(5-4-8(11)6-10)13-9(2,3)12-7/h4-5,7H,6H2,1-3H3/t7-,10-/m1/s1.
What are the key properties of (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one?
(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 182.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 101096669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).