methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate

C13H20O5 — CID 171991435

IUPACmethyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2(CCC3(CC2)OCCO3)O1
InChIInChI=1S/C13H20O5/c1-15-11(14)10-2-3-12(18-10)4-6-13(7-5-12)16-8-9-17-13/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyNQDGKQXXCYVOLN-JTQLQIEISA-N
MW256.30 g/mol
LogP1.39
Rot. Bonds1

About methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate

methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate (PubChem CID 171991435) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate
PubChem CID171991435
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2(CCC3(CC2)OCCO3)O1
InChIInChI=1S/C13H20O5/c1-15-11(14)10-2-3-12(18-10)4-6-13(7-5-12)16-8-9-17-13/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyNQDGKQXXCYVOLN-JTQLQIEISA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate 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

4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid
CID 131691977
methyl (2R)-1-oxa-8-azaspiro[4.5]decane-2-carboxylate
CID 97295038
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-methylpropanamide
CID 61211074
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate
CID 157379582
N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,3-dimethylbutanamide
CID 112729599
methyl (8R)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 122607276
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
methyl 2-ethyl-2-methyl-1,3-dioxolane-4-carboxylate
CID 175220005
8-(cyclopropylamino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 54891087

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate?
The IUPAC name of methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate (CID 171991435) is methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate?
The canonical SMILES for methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate is COC(=O)[C@@H]1CCC2(CCC3(CC2)OCCO3)O1.
What is the InChIKey of methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate?
The InChIKey is NQDGKQXXCYVOLN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O5/c1-15-11(14)10-2-3-12(18-10)4-6-13(7-5-12)16-8-9-17-13/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate?
methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate is sourced from PubChem (CID 171991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).