trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one

C22H24O3 — CID 102184319

IUPACtrans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
SMILESC=C[C@@]1(OCc2ccccc2)C[C@H](COCc2ccccc2)CC1=O
InChIInChI=1S/C22H24O3/c1-2-22(25-17-19-11-7-4-8-12-19)14-20(13-21(22)23)16-24-15-18-9-5-3-6-10-18/h2-12,20H,1,13-17H2/t20-,22-/m1/s1
InChIKeyDUJAKLIPNFVMFE-IFMALSPDSA-N
MW336.43 g/mol
LogP4.32
Rot. Bonds8

About trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one

trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one (PubChem CID 102184319) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
PubChem CID102184319
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Nametrans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
SMILESC=C[C@@]1(OCc2ccccc2)C[C@H](COCc2ccccc2)CC1=O
InChIInChI=1S/C22H24O3/c1-2-22(25-17-19-11-7-4-8-12-19)14-20(13-21(22)23)16-24-15-18-9-5-3-6-10-18/h2-12,20H,1,13-17H2/t20-,22-/m1/s1
InChIKeyDUJAKLIPNFVMFE-IFMALSPDSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one?
The IUPAC name of trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one (CID 102184319) is trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one is C=C[C@@]1(OCc2ccccc2)C[C@H](COCc2ccccc2)CC1=O.
What is the InChIKey of trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one?
The InChIKey is DUJAKLIPNFVMFE-IFMALSPDSA-N. The full InChI is InChI=1S/C22H24O3/c1-2-22(25-17-19-11-7-4-8-12-19)14-20(13-21(22)23)16-24-15-18-9-5-3-6-10-18/h2-12,20H,1,13-17H2/t20-,22-/m1/s1.
What are the key properties of trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one?
trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one has a molecular weight of 336.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 102184319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).