[2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate

C21H34O5 — CID 10618922

IUPAC[2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
SMILESCCC1=C(COC(=O)C(C)(C)C)C(=O)C(C)(/C=C(\C)[C@H](O)[C@@H](C)CC)O1
InChIInChI=1S/C21H34O5/c1-9-13(3)17(22)14(4)11-21(8)18(23)15(16(10-2)26-21)12-25-19(24)20(5,6)7/h11,13,17,22H,9-10,12H2,1-8H3/b14-11+/t13-,17+,21?/m0/s1
InChIKeyIEXKPKGGKWGGJM-LBEZKGMLSA-N
MW366.50 g/mol
LogP3.95
Rot. Bonds7

About [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate

[2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10618922) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID10618922
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate
SMILESCCC1=C(COC(=O)C(C)(C)C)C(=O)C(C)(/C=C(\C)[C@H](O)[C@@H](C)CC)O1
InChIInChI=1S/C21H34O5/c1-9-13(3)17(22)14(4)11-21(8)18(23)15(16(10-2)26-21)12-25-19(24)20(5,6)7/h11,13,17,22H,9-10,12H2,1-8H3/b14-11+/t13-,17+,21?/m0/s1
InChIKeyIEXKPKGGKWGGJM-LBEZKGMLSA-N
XLogP3.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate (CID 10618922) is [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate is CCC1=C(COC(=O)C(C)(C)C)C(=O)C(C)(/C=C(\C)[C@H](O)[C@@H](C)CC)O1.
What is the InChIKey of [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IEXKPKGGKWGGJM-LBEZKGMLSA-N. The full InChI is InChI=1S/C21H34O5/c1-9-13(3)17(22)14(4)11-21(8)18(23)15(16(10-2)26-21)12-25-19(24)20(5,6)7/h11,13,17,22H,9-10,12H2,1-8H3/b14-11+/t13-,17+,21?/m0/s1.
What are the key properties of [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate?
[2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 366.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-[(E,3R,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-5-methyl-4-oxofuran-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10618922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).