methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate

C52H102O5 — CID 45378691

IUPACmethyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](O)CCCCCCCCCCCCCCCCCCC[C@@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C52H102O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-41-44-48(51(54)55-5)49(53)45-42-39-36-33-30-27-24-21-18-19-22-25-28-31-34-37-40-43-47(2)50-46-56-52(3,4)57-50/h47-50,53H,6-46H2,1-5H3/t47-,48-,49-,50-/m1/s1
InChIKeyQVKTUONGRAKDJI-SGGCHTPCSA-N
MW807.38 g/mol
LogP16.55
Rot. Bonds44

About methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate

methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate (PubChem CID 45378691) has the molecular formula C52H102O5 and a molecular weight of 807.38 g/mol. Its IUPAC name is methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate.

Molecular Properties

Compound Namemethyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate
PubChem CID45378691
Molecular FormulaC52H102O5
Molecular Weight807.38 g/mol
Exact Mass806.77
IUPAC Namemethyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](O)CCCCCCCCCCCCCCCCCCC[C@@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C52H102O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-41-44-48(51(54)55-5)49(53)45-42-39-36-33-30-27-24-21-18-19-22-25-28-31-34-37-40-43-47(2)50-46-56-52(3,4)57-50/h47-50,53H,6-46H2,1-5H3/t47-,48-,49-,50-/m1/s1
InChIKeyQVKTUONGRAKDJI-SGGCHTPCSA-N
XLogP16.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.38
LogP ≤ 516.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate with MolForge

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Related Compounds

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
methyl 2-propan-2-yltetradecanoate
CID 118450856
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
methyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(propylamino)acetate
CID 165477461
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-2-propan-2-ylheptanoate
CID 101252411
2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
CID 174705074
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate?
The IUPAC name of methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate (CID 45378691) is methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate.
What is the SMILES notation for methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate?
The canonical SMILES for methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate is CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](O)CCCCCCCCCCCCCCCCCCC[C@@H](C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate?
The InChIKey is QVKTUONGRAKDJI-SGGCHTPCSA-N. The full InChI is InChI=1S/C52H102O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-41-44-48(51(54)55-5)49(53)45-42-39-36-33-30-27-24-21-18-19-22-25-28-31-34-37-40-43-47(2)50-46-56-52(3,4)57-50/h47-50,53H,6-46H2,1-5H3/t47-,48-,49-,50-/m1/s1.
What are the key properties of methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate?
methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate has a molecular weight of 807.38 g/mol, XLogP of 16.55, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate is sourced from PubChem (CID 45378691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).