8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid

C18H22O6 — CID 118011103

IUPAC8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
SMILESCC1(C(=O)O)CC2(CCC1(Cc1ccccc1)C(=O)O)OCCO2
InChIInChI=1S/C18H22O6/c1-16(14(19)20)12-18(23-9-10-24-18)8-7-17(16,15(21)22)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyZZZCJFDNANXQNI-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.32
Rot. Bonds4

About 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid

8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid (PubChem CID 118011103) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid.

Molecular Properties

Compound Name8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
PubChem CID118011103
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
SMILESCC1(C(=O)O)CC2(CCC1(Cc1ccccc1)C(=O)O)OCCO2
InChIInChI=1S/C18H22O6/c1-16(14(19)20)12-18(23-9-10-24-18)8-7-17(16,15(21)22)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyZZZCJFDNANXQNI-UHFFFAOYSA-N
XLogP2.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid 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 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 144944742
2-benzyloxolane-2-carboxylic acid
CID 18467992
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
2-benzyloxane-2-carboxylic acid
CID 12030266
1-benzylcyclopropane-1-carboxylic acid
CID 562561
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 118113177
4-benzylpiperidine-4-carboxylic acid
CID 18365178
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride
CID 59077274

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid?
The IUPAC name of 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid (CID 118011103) is 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid.
What is the SMILES notation for 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid?
The canonical SMILES for 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid is CC1(C(=O)O)CC2(CCC1(Cc1ccccc1)C(=O)O)OCCO2.
What is the InChIKey of 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid?
The InChIKey is ZZZCJFDNANXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-16(14(19)20)12-18(23-9-10-24-18)8-7-17(16,15(21)22)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid?
8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid is sourced from PubChem (CID 118011103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).