(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one

C13H20O4 — CID 100987513

IUPAC(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC(=O)[C@@H]1C[C@]2(OC(=O)C[C@@H]2C)C(C)(C)CO1
InChIInChI=1S/C13H20O4/c1-8-5-11(15)17-13(8)6-10(9(2)14)16-7-12(13,3)4/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1
InChIKeyAFRKXLZOPFYDER-GMOODISLSA-N
MW240.30 g/mol
LogP1.71
Rot. Bonds1

About (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one

(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 100987513) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID100987513
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC(=O)[C@@H]1C[C@]2(OC(=O)C[C@@H]2C)C(C)(C)CO1
InChIInChI=1S/C13H20O4/c1-8-5-11(15)17-13(8)6-10(9(2)14)16-7-12(13,3)4/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1
InChIKeyAFRKXLZOPFYDER-GMOODISLSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one with MolForge

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Related Compounds

Dihydro-5-(2-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420859
Dihydro-5-(2-pentyl)-4-methyl-4-propyl-2,3-furanedione
CID 13420860
(5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
CID 10847637
3-(4-Tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11163066
5-(2-Methylpropyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxolane-2,4-dione
CID 11334997
(2-Oxooxolan-3-yl) 2,4-diethyl-1-methylcyclopentane-1-carboxylate
CID 57895838
(2-Oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58819239
methyl 6-[(2R)-2-acetyloxybutyl]-4,5-dimethyloxane-2-carboxylate
CID 68103567
(2-Oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate
CID 71199517
8,9,9-Trimethyl-6-oxaspiro[4.5]decan-10-one
CID 90165705
methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2,4,5-trimethyloxane-2-carboxylate
CID 90352391
Methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate
CID 91103077

Frequently Asked Questions

What is the IUPAC name of (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one (CID 100987513) is (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one is CC(=O)[C@@H]1C[C@]2(OC(=O)C[C@@H]2C)C(C)(C)CO1.
What is the InChIKey of (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is AFRKXLZOPFYDER-GMOODISLSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-5-11(15)17-13(8)6-10(9(2)14)16-7-12(13,3)4/h8,10H,5-7H2,1-4H3/t8-,10-,13+/m0/s1.
What are the key properties of (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one?
(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 100987513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).