3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene

C20H26O3 — CID 162441922

IUPAC3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene
SMILESCC1(C)CC2(CC=C(Cc3ccccc3)O2)CCC12OCCO2
InChIInChI=1S/C20H26O3/c1-18(2)15-19(10-11-20(18)21-12-13-22-20)9-8-17(23-19)14-16-6-4-3-5-7-16/h3-8H,9-15H2,1-2H3
InChIKeyIBTBUTGMPHEBBW-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.23
Rot. Bonds2

About 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene

3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene (PubChem CID 162441922) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene.

Molecular Properties

Compound Name3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene
PubChem CID162441922
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene
SMILESCC1(C)CC2(CC=C(Cc3ccccc3)O2)CCC12OCCO2
InChIInChI=1S/C20H26O3/c1-18(2)15-19(10-11-20(18)21-12-13-22-20)9-8-17(23-19)14-16-6-4-3-5-7-16/h3-8H,9-15H2,1-2H3
InChIKeyIBTBUTGMPHEBBW-UHFFFAOYSA-N
XLogP4.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene
CID 162442245
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CID 131851587
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1-(2-methyl-1,3-dioxolan-2-yl)-3-phenylpropan-1-ol
CID 11746205
benzylbenzene;ethane;methanamine
CID 54117827
(2S,6S)-2-benzyl-6-[[(2S)-2-methyloxolan-2-yl]methyl]oxane
CID 102007921
8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
CID 118011103
2-benzyl-N-methyl-1,4-dioxan-2-amine
CID 57226129
(2-benzyloxan-2-yl)silane
CID 123186626
phenyl(113C)methylbenzene
CID 11194569
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene?
The IUPAC name of 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene (CID 162441922) is 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene.
What is the SMILES notation for 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene?
The canonical SMILES for 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene is CC1(C)CC2(CC=C(Cc3ccccc3)O2)CCC12OCCO2.
What is the InChIKey of 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene?
The InChIKey is IBTBUTGMPHEBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-18(2)15-19(10-11-20(18)21-12-13-22-20)9-8-17(23-19)14-16-6-4-3-5-7-16/h3-8H,9-15H2,1-2H3.
What are the key properties of 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene?
3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene has a molecular weight of 314.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-13,13-dimethyl-4,9,12-trioxadispiro[4.2.48.25]tetradec-2-ene is sourced from PubChem (CID 162441922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).