3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C21H20O4 — CID 102221380

IUPAC3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESO=C1OC(Cc2ccccc2)CC12CC(Cc1ccccc1)OC2=O
InChIInChI=1S/C21H20O4/c22-19-21(13-17(24-19)11-15-7-3-1-4-8-15)14-18(25-20(21)23)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyYUQOSJASUGBUDC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.09
Rot. Bonds4

About 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 102221380) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID102221380
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESO=C1OC(Cc2ccccc2)CC12CC(Cc1ccccc1)OC2=O
InChIInChI=1S/C21H20O4/c22-19-21(13-17(24-19)11-15-7-3-1-4-8-15)14-18(25-20(21)23)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyYUQOSJASUGBUDC-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Diethyl diphenylmalonate
CID 231689
Diethyl dibenzylpropanedioate
CID 222519
Ethyl 2-oxo-3-phenyltetrahydrofuran-3-carboxylate
CID 257373
2(3H)-Furanone, dihydro-4,4-diphenyl-
CID 11379411
5-(but-3-en-1-yl)-3,3-diphenyldihydrofuran-2(3H)-one
CID 12791584
5-Methyl-3,3-diphenyl-dihydro-furan-2-one
CID 13541956
diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate
CID 135031179
[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
CID 140518411
Tert-butyl 6,6-difluoro-4-(4-phenylphenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylate
CID 177937254
Ethyl 6,6-difluoro-4-(4-phenylphenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylate
CID 177937256
1,1,2,2-Tetraethyl 1,2-diphenyl-1,1,2,2-ethanetetracarboxylate
CID 14360781

Frequently Asked Questions

What is the IUPAC name of 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 102221380) is 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is O=C1OC(Cc2ccccc2)CC12CC(Cc1ccccc1)OC2=O.
What is the InChIKey of 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is YUQOSJASUGBUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c22-19-21(13-17(24-19)11-15-7-3-1-4-8-15)14-18(25-20(21)23)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2.
What are the key properties of 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 336.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 102221380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).