(3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one

C29H28O3 — CID 89053035

IUPAC(3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one
SMILESO=C1OC(CCc2ccccc2)[C@@]1(Cc1ccccc1)C(OCc1ccccc1)=C1CC1
InChIInChI=1S/C29H28O3/c30-28-29(20-23-12-6-2-7-13-23,26(32-28)19-16-22-10-4-1-5-11-22)27(25-17-18-25)31-21-24-14-8-3-9-15-24/h1-15,26H,16-21H2/t26?,29-/m0/s1
InChIKeyXLLFACUYYOLAAE-BTMGADRYSA-N
MW424.54 g/mol
LogP6.04
Rot. Bonds9

About (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one

(3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one (PubChem CID 89053035) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one
PubChem CID89053035
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name(3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one
SMILESO=C1OC(CCc2ccccc2)[C@@]1(Cc1ccccc1)C(OCc1ccccc1)=C1CC1
InChIInChI=1S/C29H28O3/c30-28-29(20-23-12-6-2-7-13-23,26(32-28)19-16-22-10-4-1-5-11-22)27(25-17-18-25)31-21-24-14-8-3-9-15-24/h1-15,26H,16-21H2/t26?,29-/m0/s1
InChIKeyXLLFACUYYOLAAE-BTMGADRYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate
CID 86609034
[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 10062794
(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one
CID 100955740
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
benzyl 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]acetate
CID 154722542
benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
5-phenylmethoxyoxolan-2-one
CID 67674906
2-cyclopropylidene-N-methyl-2-phenylmethoxyethanamine
CID 171544604
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one?
The IUPAC name of (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one (CID 89053035) is (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one.
What is the SMILES notation for (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one?
The canonical SMILES for (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one is O=C1OC(CCc2ccccc2)[C@@]1(Cc1ccccc1)C(OCc1ccccc1)=C1CC1.
What is the InChIKey of (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one?
The InChIKey is XLLFACUYYOLAAE-BTMGADRYSA-N. The full InChI is InChI=1S/C29H28O3/c30-28-29(20-23-12-6-2-7-13-23,26(32-28)19-16-22-10-4-1-5-11-22)27(25-17-18-25)31-21-24-14-8-3-9-15-24/h1-15,26H,16-21H2/t26?,29-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one?
(3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one has a molecular weight of 424.54 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-[cyclopropylidene(phenylmethoxy)methyl]-4-(2-phenylethyl)oxetan-2-one is sourced from PubChem (CID 89053035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).