methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate

C21H26O4Se — CID 12069716

IUPACmethyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate
SMILESCOC(=O)C(C)([Se]c1ccccc1)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C21H26O4Se/c1-16(14-25-15-17-10-6-4-7-11-17)19(22)21(2,20(23)24-3)26-18-12-8-5-9-13-18/h4-13,16,19,22H,14-15H2,1-3H3/t16-,19-,21?/m0/s1
InChIKeySTHHDBUEZGJEJP-ZRAKIVDLSA-N
MW421.40 g/mol
LogP2.58
Rot. Bonds9

About methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate

methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate (PubChem CID 12069716) has the molecular formula C21H26O4Se and a molecular weight of 421.40 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate
PubChem CID12069716
Molecular FormulaC21H26O4Se
Molecular Weight421.40 g/mol
Exact Mass422.10
IUPAC Namemethyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate
SMILESCOC(=O)C(C)([Se]c1ccccc1)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C21H26O4Se/c1-16(14-25-15-17-10-6-4-7-11-17)19(22)21(2,20(23)24-3)26-18-12-8-5-9-13-18/h4-13,16,19,22H,14-15H2,1-3H3/t16-,19-,21?/m0/s1
InChIKeySTHHDBUEZGJEJP-ZRAKIVDLSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate 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

ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 25178199
ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate
CID 25181135
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2S,3R)-2-methoxy-4,4-dimethyl-1-phenylmethoxypentan-3-ol
CID 10467398
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate?
The IUPAC name of methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate (CID 12069716) is methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate.
What is the SMILES notation for methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate?
The canonical SMILES for methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate is COC(=O)C(C)([Se]c1ccccc1)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate?
The InChIKey is STHHDBUEZGJEJP-ZRAKIVDLSA-N. The full InChI is InChI=1S/C21H26O4Se/c1-16(14-25-15-17-10-6-4-7-11-17)19(22)21(2,20(23)24-3)26-18-12-8-5-9-13-18/h4-13,16,19,22H,14-15H2,1-3H3/t16-,19-,21?/m0/s1.
What are the key properties of methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate?
methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate has a molecular weight of 421.40 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate is sourced from PubChem (CID 12069716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).