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

C22H32Cl2O2 — CID 10408620

IUPACtrans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2[C@H](C)C(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C22H32Cl2O2/c1-11(2)16-9-17(12(3)4)19(18(10-16)13(5)6)15(8)26-21-14(7)20(25)22(21,23)24/h9-15,21H,1-8H3/t14-,15+,21+/m1/s1
InChIKeyKJFRPHMKJRIOQQ-WIEQDCTASA-N
MW399.40 g/mol
LogP6.90
Rot. Bonds6

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

trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 10408620) has the molecular formula C22H32Cl2O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID10408620
Molecular FormulaC22H32Cl2O2
Molecular Weight399.40 g/mol
Exact Mass398.18
IUPAC Nametrans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2[C@H](C)C(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C22H32Cl2O2/c1-11(2)16-9-17(12(3)4)19(18(10-16)13(5)6)15(8)26-21-14(7)20(25)22(21,23)24/h9-15,21H,1-8H3/t14-,15+,21+/m1/s1
InChIKeyKJFRPHMKJRIOQQ-WIEQDCTASA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 10408620) is trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.
What is the SMILES notation for trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is CC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2[C@H](C)C(=O)C2(Cl)Cl)c(C(C)C)c1.
What is the InChIKey of trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is KJFRPHMKJRIOQQ-WIEQDCTASA-N. The full InChI is InChI=1S/C22H32Cl2O2/c1-11(2)16-9-17(12(3)4)19(18(10-16)13(5)6)15(8)26-21-14(7)20(25)22(21,23)24/h9-15,21H,1-8H3/t14-,15+,21+/m1/s1.
What are the key properties of trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 399.40 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-2,2-dichloro-4-methyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 10408620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).