(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one

C16H22O3 — CID 122395053

IUPAC(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
SMILESCC(C)[C@H](OCc1ccccc1)[C@@H]1OC(=O)C1(C)C
InChIInChI=1S/C16H22O3/c1-11(2)13(14-16(3,4)15(17)19-14)18-10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyOXQOJRMLFGZTTQ-KBPBESRZSA-N
MW262.35 g/mol
LogP3.18
Rot. Bonds5

About (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one

(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one (PubChem CID 122395053) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one.

Molecular Properties

Compound Name(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
PubChem CID122395053
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
SMILESCC(C)[C@H](OCc1ccccc1)[C@@H]1OC(=O)C1(C)C
InChIInChI=1S/C16H22O3/c1-11(2)13(14-16(3,4)15(17)19-14)18-10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyOXQOJRMLFGZTTQ-KBPBESRZSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
CID 11139931
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
(4R)-4-[(1S)-1-methoxyethyl]-3,3-dimethyloxetan-2-one
CID 10487150
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
4-methyl-1-[(1R)-1-phenylmethoxyethyl]-2,6,7-trioxa-1-boranuidabicyclo[2.2.2]octane
CID 10611547
1-chloroethoxymethylbenzene
CID 12510706
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566

Frequently Asked Questions

What is the IUPAC name of (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one?
The IUPAC name of (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one (CID 122395053) is (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one.
What is the SMILES notation for (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one?
The canonical SMILES for (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one is CC(C)[C@H](OCc1ccccc1)[C@@H]1OC(=O)C1(C)C.
What is the InChIKey of (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one?
The InChIKey is OXQOJRMLFGZTTQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)13(14-16(3,4)15(17)19-14)18-10-12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one?
(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one is sourced from PubChem (CID 122395053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).