3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione

C27H28O6 — CID 70122519

IUPAC3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione
SMILESCCC(CC1COc2ccccc2O1)C1OC(=O)C(C(c2ccccc2)C2CC2)=C(O)C1=O
InChIInChI=1S/C27H28O6/c1-2-16(14-19-15-31-20-10-6-7-11-21(20)32-19)26-25(29)24(28)23(27(30)33-26)22(18-12-13-18)17-8-4-3-5-9-17/h3-11,16,18-19,22,26,28H,2,12-15H2,1H3
InChIKeyPRVREFRFEVSPRF-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.74
Rot. Bonds7

About 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione

3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione (PubChem CID 70122519) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione
PubChem CID70122519
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione
SMILESCCC(CC1COc2ccccc2O1)C1OC(=O)C(C(c2ccccc2)C2CC2)=C(O)C1=O
InChIInChI=1S/C27H28O6/c1-2-16(14-19-15-31-20-10-6-7-11-21(20)32-19)26-25(29)24(28)23(27(30)33-26)22(18-12-13-18)17-8-4-3-5-9-17/h3-11,16,18-19,22,26,28H,2,12-15H2,1H3
InChIKeyPRVREFRFEVSPRF-UHFFFAOYSA-N
XLogP4.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione 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 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione (CID 70122519) is 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione is CCC(CC1COc2ccccc2O1)C1OC(=O)C(C(c2ccccc2)C2CC2)=C(O)C1=O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione?
The InChIKey is PRVREFRFEVSPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-2-16(14-19-15-31-20-10-6-7-11-21(20)32-19)26-25(29)24(28)23(27(30)33-26)22(18-12-13-18)17-8-4-3-5-9-17/h3-11,16,18-19,22,26,28H,2,12-15H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione?
3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione has a molecular weight of 448.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione is sourced from PubChem (CID 70122519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).