ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate

C27H42O8 — CID 23344869

IUPACethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)/C=C/c1cc(=O)c(OCCCCCC(=O)OCC)c(COC(=O)C(C)(C)C)o1
InChIInChI=1S/C27H42O8/c1-6-8-10-13-20(28)15-16-21-18-22(29)25(23(35-21)19-34-26(31)27(3,4)5)33-17-12-9-11-14-24(30)32-7-2/h15-16,18,20,28H,6-14,17,19H2,1-5H3/b16-15+
InChIKeyGFAKUHFNQHUGMI-FOCLMDBBSA-N
MW494.63 g/mol
LogP5.19
Rot. Bonds16

About ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate

ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate (PubChem CID 23344869) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
PubChem CID23344869
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Nameethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)/C=C/c1cc(=O)c(OCCCCCC(=O)OCC)c(COC(=O)C(C)(C)C)o1
InChIInChI=1S/C27H42O8/c1-6-8-10-13-20(28)15-16-21-18-22(29)25(23(35-21)19-34-26(31)27(3,4)5)33-17-12-9-11-14-24(30)32-7-2/h15-16,18,20,28H,6-14,17,19H2,1-5H3/b16-15+
InChIKeyGFAKUHFNQHUGMI-FOCLMDBBSA-N
XLogP5.19
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate (CID 23344869) is ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate is CCCCCC(O)/C=C/c1cc(=O)c(OCCCCCC(=O)OCC)c(COC(=O)C(C)(C)C)o1.
What is the InChIKey of ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
The InChIKey is GFAKUHFNQHUGMI-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H42O8/c1-6-8-10-13-20(28)15-16-21-18-22(29)25(23(35-21)19-34-26(31)27(3,4)5)33-17-12-9-11-14-24(30)32-7-2/h15-16,18,20,28H,6-14,17,19H2,1-5H3/b16-15+.
What are the key properties of ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate?
ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate has a molecular weight of 494.63 g/mol, XLogP of 5.19, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate is sourced from PubChem (CID 23344869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).