(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one

C8H12O4 — CID 172915854

IUPAC(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one
SMILESC[C@H]1CC2(CC(=O)O1)OCCO2
InChIInChI=1S/C8H12O4/c1-6-4-8(5-7(9)12-6)10-2-3-11-8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyXYKXCBOTXOVNMC-LURJTMIESA-N
MW172.18 g/mol
LogP0.46
Rot. Bonds

About (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one

(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one (PubChem CID 172915854) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one
PubChem CID172915854
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one
SMILESC[C@H]1CC2(CC(=O)O1)OCCO2
InChIInChI=1S/C8H12O4/c1-6-4-8(5-7(9)12-6)10-2-3-11-8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyXYKXCBOTXOVNMC-LURJTMIESA-N
XLogP0.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl (2-propyl-1,3-dioxolan-2-yl)acetate
CID 14505110
1,4,8-Trioxaspiro[4.5]decan-7-one
CID 68023198
beta-Acetoxy-delta-methylvalerolactone
CID 18736910
(4R,5R,6R)-4,5-bis(methoxymethoxy)-6-methyloxan-2-one
CID 53362331
propan-2-yl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134846282
Methyl 2-(2-propyl-1,3-dioxolan-2-yl)acetate
CID 135011766
[(3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl] acetate
CID 138981390
(4S)-4-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 177545949
methyl 2-((4R,6S)-6-(acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
CID 10730034
(4-Acetyloxy-6-oxooxan-2-yl)methyl acetate
CID 19389464
[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 22855498
[(2S,4R)-4-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 22855499

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one?
The IUPAC name of (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one (CID 172915854) is (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one.
What is the SMILES notation for (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one?
The canonical SMILES for (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one is C[C@H]1CC2(CC(=O)O1)OCCO2.
What is the InChIKey of (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one?
The InChIKey is XYKXCBOTXOVNMC-LURJTMIESA-N. The full InChI is InChI=1S/C8H12O4/c1-6-4-8(5-7(9)12-6)10-2-3-11-8/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one?
(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one has a molecular weight of 172.18 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 172915854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).