1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate

C18H22O6 — CID 70345811

IUPAC1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C18H22O6/c1-13(19)23-16-8-4-3-7-15(16)17(20)21-11-14-12-22-18(24-14)9-5-2-6-10-18/h3-4,7-8,14H,2,5-6,9-12H2,1H3
InChIKeySFDJPJDAECSNJF-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.84
Rot. Bonds4

About 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate

1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate (PubChem CID 70345811) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
PubChem CID70345811
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C18H22O6/c1-13(19)23-16-8-4-3-7-15(16)17(20)21-11-14-12-22-18(24-14)9-5-2-6-10-18/h3-4,7-8,14H,2,5-6,9-12H2,1H3
InChIKeySFDJPJDAECSNJF-UHFFFAOYSA-N
XLogP2.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate 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 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate (CID 70345811) is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCC1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate?
The InChIKey is SFDJPJDAECSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-13(19)23-16-8-4-3-7-15(16)17(20)21-11-14-12-22-18(24-14)9-5-2-6-10-18/h3-4,7-8,14H,2,5-6,9-12H2,1H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate?
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate is sourced from PubChem (CID 70345811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).