trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one

C23H36O3 — CID 10618534

IUPACtrans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCO[C@@]1(C)C(=O)C[C@@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H36O3/c1-13(2)17-10-18(14(3)4)22(19(11-17)15(5)6)16(7)26-21-12-20(24)23(21,8)25-9/h10-11,13-16,21H,12H2,1-9H3/t16?,21-,23-/m0/s1
InChIKeyVJQJPAJCIGSBIS-JOVCLPEHSA-N
MW360.54 g/mol
LogP5.88
Rot. Bonds7

About trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one

trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 10618534) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID10618534
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Nametrans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCO[C@@]1(C)C(=O)C[C@@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H36O3/c1-13(2)17-10-18(14(3)4)22(19(11-17)15(5)6)16(7)26-21-12-20(24)23(21,8)25-9/h10-11,13-16,21H,12H2,1-9H3/t16?,21-,23-/m0/s1
InChIKeyVJQJPAJCIGSBIS-JOVCLPEHSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 10618534) is trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is CO[C@@]1(C)C(=O)C[C@@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is VJQJPAJCIGSBIS-JOVCLPEHSA-N. The full InChI is InChI=1S/C23H36O3/c1-13(2)17-10-18(14(3)4)22(19(11-17)15(5)6)16(7)26-21-12-20(24)23(21,8)25-9/h10-11,13-16,21H,12H2,1-9H3/t16?,21-,23-/m0/s1.
What are the key properties of trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-methoxy-2-methyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 10618534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).