4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate

C20H36O6 — CID 58096391

IUPAC4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate
SMILESCCC1O[C@@H](OCCCCOC(=O)C(C)(C)C)C(C)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C20H36O6/c1-8-16-13(2)17(25-15(4)21)14(3)18(26-16)23-11-9-10-12-24-19(22)20(5,6)7/h13-14,16-18H,8-12H2,1-7H3/t13-,14?,16?,17+,18-/m1/s1
InChIKeySQZINDBICHUTHE-IMXXYGAVSA-N
MW372.50 g/mol
LogP3.71
Rot. Bonds8

About 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate

4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate (PubChem CID 58096391) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate
PubChem CID58096391
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate
SMILESCCC1O[C@@H](OCCCCOC(=O)C(C)(C)C)C(C)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C20H36O6/c1-8-16-13(2)17(25-15(4)21)14(3)18(26-16)23-11-9-10-12-24-19(22)20(5,6)7/h13-14,16-18H,8-12H2,1-7H3/t13-,14?,16?,17+,18-/m1/s1
InChIKeySQZINDBICHUTHE-IMXXYGAVSA-N
XLogP3.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate (CID 58096391) is 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate is CCC1O[C@@H](OCCCCOC(=O)C(C)(C)C)C(C)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate?
The InChIKey is SQZINDBICHUTHE-IMXXYGAVSA-N. The full InChI is InChI=1S/C20H36O6/c1-8-16-13(2)17(25-15(4)21)14(3)18(26-16)23-11-9-10-12-24-19(22)20(5,6)7/h13-14,16-18H,8-12H2,1-7H3/t13-,14?,16?,17+,18-/m1/s1.
What are the key properties of 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate?
4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate has a molecular weight of 372.50 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58096391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).