(3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one

C13H16O4 — CID 58475036

IUPAC(3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
SMILES[2H]C1([2H])OC(=O)[C@H]([C@H](O)COCc2ccccc2)C1([2H])[2H]
InChIInChI=1S/C13H16O4/c14-12(11-6-7-17-13(11)15)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1/i6D2,7D2
InChIKeyPYJGUEGYLNFITF-PZRVGWRXSA-N
MW240.29 g/mol
LogP1.13
Rot. Bonds5

About (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one

(3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one (PubChem CID 58475036) has the molecular formula C13H16O4 and a molecular weight of 240.29 g/mol. Its IUPAC name is (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
PubChem CID58475036
Molecular FormulaC13H16O4
Molecular Weight240.29 g/mol
Exact Mass240.13
IUPAC Name(3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
SMILES[2H]C1([2H])OC(=O)[C@H]([C@H](O)COCc2ccccc2)C1([2H])[2H]
InChIInChI=1S/C13H16O4/c14-12(11-6-7-17-13(11)15)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1/i6D2,7D2
InChIKeyPYJGUEGYLNFITF-PZRVGWRXSA-N
XLogP1.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
CID 102207627
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
2-phenylmethoxyethane-1,1-diol
CID 59866645
(1-carboxy-2-phenylmethoxyethyl)azanide;platinum(2+)
CID 20617400
(1R,2R)-2-[(1S)-1-hydroxy-2-phenylmethoxyethyl]cyclopent-3-ene-1-carbonitrile
CID 11514272
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 143016187
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile
CID 10649147
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one?
The IUPAC name of (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one (CID 58475036) is (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one.
What is the SMILES notation for (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one?
The canonical SMILES for (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one is [2H]C1([2H])OC(=O)[C@H]([C@H](O)COCc2ccccc2)C1([2H])[2H].
What is the InChIKey of (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one?
The InChIKey is PYJGUEGYLNFITF-PZRVGWRXSA-N. The full InChI is InChI=1S/C13H16O4/c14-12(11-6-7-17-13(11)15)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1/i6D2,7D2.
What are the key properties of (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one?
(3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one has a molecular weight of 240.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,5,5-tetradeuterio-3-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one is sourced from PubChem (CID 58475036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).