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

C24H36Cl2O2 — CID 10550411

IUPACcis-(3S,4R)-2,2-dichloro-4-propan-2-yl-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)C)C(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C24H36Cl2O2/c1-12(2)17-10-18(13(3)4)21(19(11-17)14(5)6)16(9)28-23-20(15(7)8)22(27)24(23,25)26/h10-16,20,23H,1-9H3/t16-,20-,23-/m0/s1
InChIKeyUNZPGKMLURNPFZ-GRWTVWFQSA-N
MW427.46 g/mol
LogP7.53
Rot. Bonds7

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

cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 10550411) has the molecular formula C24H36Cl2O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID10550411
Molecular FormulaC24H36Cl2O2
Molecular Weight427.46 g/mol
Exact Mass426.21
IUPAC Namecis-(3S,4R)-2,2-dichloro-4-propan-2-yl-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)C)C(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C24H36Cl2O2/c1-12(2)17-10-18(13(3)4)21(19(11-17)14(5)6)16(9)28-23-20(15(7)8)22(27)24(23,25)26/h10-16,20,23H,1-9H3/t16-,20-,23-/m0/s1
InChIKeyUNZPGKMLURNPFZ-GRWTVWFQSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 57.53
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 cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 10550411) is cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.
What is the SMILES notation for cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-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)C)C(=O)C2(Cl)Cl)c(C(C)C)c1.
What is the InChIKey of cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is UNZPGKMLURNPFZ-GRWTVWFQSA-N. The full InChI is InChI=1S/C24H36Cl2O2/c1-12(2)17-10-18(13(3)4)21(19(11-17)14(5)6)16(9)28-23-20(15(7)8)22(27)24(23,25)26/h10-16,20,23H,1-9H3/t16-,20-,23-/m0/s1.
What are the key properties of cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 427.46 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-2,2-dichloro-4-propan-2-yl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 10550411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).