(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane

C13H24O2 — CID 154944031

IUPAC(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane
SMILESCCCCC[C@@H]1[C@@H](C)CCC12OCCO2
InChIInChI=1S/C13H24O2/c1-3-4-5-6-12-11(2)7-8-13(12)14-9-10-15-13/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyBUZZDXMDFWLHNK-NWDGAFQWSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds4

About (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane

(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 154944031) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane
PubChem CID154944031
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane
SMILESCCCCC[C@@H]1[C@@H](C)CCC12OCCO2
InChIInChI=1S/C13H24O2/c1-3-4-5-6-12-11(2)7-8-13(12)14-9-10-15-13/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyBUZZDXMDFWLHNK-NWDGAFQWSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane 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

2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
decane;1,4-dioxaspiro[4.5]decan-8-ylmethanol
CID 162007927
1,1,3-trimethyl-2-propylcyclopentane
CID 154529227
1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one
CID 152746966
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163694737
2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490
(6S,7S,8R)-6-(hydroxymethyl)-7-methoxy-1,4-dioxaspiro[4.5]decan-8-ol
CID 102463401
ethanol;2-pentadecyloxetane
CID 68938646
3,11-diheptyldispiro[5.1.58.16]tetradecane
CID 18633606
1-methyl-2-pentylbicyclo[1.1.0]butane
CID 90877052

Frequently Asked Questions

What is the IUPAC name of (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane (CID 154944031) is (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane is CCCCC[C@@H]1[C@@H](C)CCC12OCCO2.
What is the InChIKey of (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is BUZZDXMDFWLHNK-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-4-5-6-12-11(2)7-8-13(12)14-9-10-15-13/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane?
(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 212.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 154944031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).