3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid

C21H26O5 — CID 141361078

IUPAC3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid
SMILESCCC1CC(=O)C2(CCC(COCc3ccccc3)(C(=O)O)CC2)C1=O
InChIInChI=1S/C21H26O5/c1-2-16-12-17(22)21(18(16)23)10-8-20(9-11-21,19(24)25)14-26-13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,24,25)
InChIKeyMBYSLAZFXPQKSS-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.40
Rot. Bonds6

About 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid

3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid (PubChem CID 141361078) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid
PubChem CID141361078
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid
SMILESCCC1CC(=O)C2(CCC(COCc3ccccc3)(C(=O)O)CC2)C1=O
InChIInChI=1S/C21H26O5/c1-2-16-12-17(22)21(18(16)23)10-8-20(9-11-21,19(24)25)14-26-13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,24,25)
InChIKeyMBYSLAZFXPQKSS-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid (CID 141361078) is 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid is CCC1CC(=O)C2(CCC(COCc3ccccc3)(C(=O)O)CC2)C1=O.
What is the InChIKey of 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid?
The InChIKey is MBYSLAZFXPQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-2-16-12-17(22)21(18(16)23)10-8-20(9-11-21,19(24)25)14-26-13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,24,25).
What are the key properties of 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid?
3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid has a molecular weight of 358.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 141361078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).