2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate

C19H24O7 — CID 172537017

IUPAC2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)COC1=CCC2OC(=O)C=CC2=C1
InChIInChI=1S/C19H24O7/c1-4-19(2,3)18(22)24-10-9-23-17(21)12-25-14-6-7-15-13(11-14)5-8-16(20)26-15/h5-6,8,11,15H,4,7,9-10,12H2,1-3H3
InChIKeyRSVFLHOKMNCYPR-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.22
Rot. Bonds8

About 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate

2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 172537017) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID172537017
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)COC1=CCC2OC(=O)C=CC2=C1
InChIInChI=1S/C19H24O7/c1-4-19(2,3)18(22)24-10-9-23-17(21)12-25-14-6-7-15-13(11-14)5-8-16(20)26-15/h5-6,8,11,15H,4,7,9-10,12H2,1-3H3
InChIKeyRSVFLHOKMNCYPR-UHFFFAOYSA-N
XLogP2.22
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate 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 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate (CID 172537017) is 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)COC1=CCC2OC(=O)C=CC2=C1.
What is the InChIKey of 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is RSVFLHOKMNCYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-4-19(2,3)18(22)24-10-9-23-17(21)12-25-14-6-7-15-13(11-14)5-8-16(20)26-15/h5-6,8,11,15H,4,7,9-10,12H2,1-3H3.
What are the key properties of 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate?
2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 364.39 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 172537017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).