methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate

C9H14O5 — CID 135155244

IUPACmethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
SMILESCOC(=O)C1COCCC12OCCO2
InChIInChI=1S/C9H14O5/c1-11-8(10)7-6-12-3-2-9(7)13-4-5-14-9/h7H,2-6H2,1H3
InChIKeyLRCKKCXHBWBOFW-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.06
Rot. Bonds1

About methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate

methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate (PubChem CID 135155244) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
PubChem CID135155244
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
SMILESCOC(=O)C1COCCC12OCCO2
InChIInChI=1S/C9H14O5/c1-11-8(10)7-6-12-3-2-9(7)13-4-5-14-9/h7H,2-6H2,1H3
InChIKeyLRCKKCXHBWBOFW-UHFFFAOYSA-N
XLogP-0.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The IUPAC name of methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate (CID 135155244) is methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate is COC(=O)C1COCCC12OCCO2.
What is the InChIKey of methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
The InChIKey is LRCKKCXHBWBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-11-8(10)7-6-12-3-2-9(7)13-4-5-14-9/h7H,2-6H2,1H3.
What are the key properties of methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate?
methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 135155244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).