(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione

C21H22O4 — CID 102521294

IUPAC(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione
SMILESCCCCC1OC(=O)[C@](Cc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C21H22O4/c1-2-3-14-18-19(22)25-21(20(23)24-18,17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h4-13,18H,2-3,14-15H2,1H3/t18?,21-/m0/s1
InChIKeyCEILIPDQERFSMM-ZYZRXSCRSA-N
MW338.40 g/mol
LogP3.78
Rot. Bonds6

About (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione

(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione (PubChem CID 102521294) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione
PubChem CID102521294
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione
SMILESCCCCC1OC(=O)[C@](Cc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C21H22O4/c1-2-3-14-18-19(22)25-21(20(23)24-18,17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h4-13,18H,2-3,14-15H2,1H3/t18?,21-/m0/s1
InChIKeyCEILIPDQERFSMM-ZYZRXSCRSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione with MolForge

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Related Compounds

3-butyloxiran-2-one
CID 18762090
4-benzyl-2-butyl-3-iodo-2H-furan-5-one
CID 11667562
(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione
CID 23387702
4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
CID 596985
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
CID 71377904
2-pentyl-4-(2-phenylethyl)-2H-furan-5-one
CID 13177790
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one
CID 134965849
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione?
The IUPAC name of (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione (CID 102521294) is (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione?
The canonical SMILES for (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione is CCCCC1OC(=O)[C@](Cc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione?
The InChIKey is CEILIPDQERFSMM-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-3-14-18-19(22)25-21(20(23)24-18,17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h4-13,18H,2-3,14-15H2,1H3/t18?,21-/m0/s1.
What are the key properties of (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione?
(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione has a molecular weight of 338.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 102521294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).