methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate

C23H42O5 — CID 10938183

IUPACmethyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
SMILESCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H]1O[C@@H]1CCC(=O)OC
InChIInChI=1S/C23H42O5/c1-5-6-7-8-9-10-11-12-13-20-21(28-23(2,3)27-20)15-14-18-19(26-18)16-17-22(24)25-4/h18-21H,5-17H2,1-4H3/t18-,19+,20+,21+/m0/s1
InChIKeyJAHYJIBTSJXQEG-DOIPELPJSA-N
MW398.58 g/mol
LogP5.54
Rot. Bonds15

About methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate

methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate (PubChem CID 10938183) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
PubChem CID10938183
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Namemethyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
SMILESCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H]1O[C@@H]1CCC(=O)OC
InChIInChI=1S/C23H42O5/c1-5-6-7-8-9-10-11-12-13-20-21(28-23(2,3)27-20)15-14-18-19(26-18)16-17-22(24)25-4/h18-21H,5-17H2,1-4H3/t18-,19+,20+,21+/m0/s1
InChIKeyJAHYJIBTSJXQEG-DOIPELPJSA-N
XLogP5.54
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate (CID 10938183) is methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate is CCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H]1O[C@@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
The InChIKey is JAHYJIBTSJXQEG-DOIPELPJSA-N. The full InChI is InChI=1S/C23H42O5/c1-5-6-7-8-9-10-11-12-13-20-21(28-23(2,3)27-20)15-14-18-19(26-18)16-17-22(24)25-4/h18-21H,5-17H2,1-4H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate has a molecular weight of 398.58 g/mol, XLogP of 5.54, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate is sourced from PubChem (CID 10938183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).