(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one

C14H18O4 — CID 11097002

IUPAC(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one
SMILESO=C1O[C@H](CCCCO)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H18O4/c15-9-5-4-8-12-13(14(16)18-12)17-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2/t12-,13-/m1/s1
InChIKeyBAFOCVZJLINJHN-CHWSQXEVSA-N
MW250.29 g/mol
LogP1.66
Rot. Bonds7

About (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one

(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one (PubChem CID 11097002) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one
PubChem CID11097002
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one
SMILESO=C1O[C@H](CCCCO)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H18O4/c15-9-5-4-8-12-13(14(16)18-12)17-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2/t12-,13-/m1/s1
InChIKeyBAFOCVZJLINJHN-CHWSQXEVSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol
CID 123313104
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
(3R,4S)-4-(1-hydroxyethyl)-3-phenylmethoxyazetidin-2-one
CID 11775681
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one?
The IUPAC name of (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one (CID 11097002) is (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one.
What is the SMILES notation for (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one?
The canonical SMILES for (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one is O=C1O[C@H](CCCCO)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one?
The InChIKey is BAFOCVZJLINJHN-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O4/c15-9-5-4-8-12-13(14(16)18-12)17-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one?
(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one has a molecular weight of 250.29 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one is sourced from PubChem (CID 11097002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).