2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane

C21H30O2 — CID 134938696

IUPAC2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane
SMILESCC1(C)COC(C)(CC[C@@H]2C(c3ccccc3)=CC2(C)C)OC1
InChIInChI=1S/C21H30O2/c1-19(2)14-22-21(5,23-15-19)12-11-18-17(13-20(18,3)4)16-9-7-6-8-10-16/h6-10,13,18H,11-12,14-15H2,1-5H3/t18-/m1/s1
InChIKeyNOTYWEPMGIYKBP-GOSISDBHSA-N
MW314.47 g/mol
LogP5.30
Rot. Bonds4

About 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane

2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane (PubChem CID 134938696) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane
PubChem CID134938696
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane
SMILESCC1(C)COC(C)(CC[C@@H]2C(c3ccccc3)=CC2(C)C)OC1
InChIInChI=1S/C21H30O2/c1-19(2)14-22-21(5,23-15-19)12-11-18-17(13-20(18,3)4)16-9-7-6-8-10-16/h6-10,13,18H,11-12,14-15H2,1-5H3/t18-/m1/s1
InChIKeyNOTYWEPMGIYKBP-GOSISDBHSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane (CID 134938696) is 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane is CC1(C)COC(C)(CC[C@@H]2C(c3ccccc3)=CC2(C)C)OC1.
What is the InChIKey of 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
The InChIKey is NOTYWEPMGIYKBP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30O2/c1-19(2)14-22-21(5,23-15-19)12-11-18-17(13-20(18,3)4)16-9-7-6-8-10-16/h6-10,13,18H,11-12,14-15H2,1-5H3/t18-/m1/s1.
What are the key properties of 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane has a molecular weight of 314.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-4,4-dimethyl-2-phenylcyclobut-2-en-1-yl]ethyl]-2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 134938696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).