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

C27H42O8 — CID 54209960

IUPACethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)C=Cc1oc(COC(=O)C(C)(C)C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C27H42O8/c1-6-8-10-13-20(28)15-16-23-25(33-17-12-9-11-14-24(30)32-7-2)22(29)18-21(35-23)19-34-26(31)27(3,4)5/h15-16,18,20,28H,6-14,17,19H2,1-5H3
InChIKeyPVGLNWFAXNRHET-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.19
Rot. Bonds16

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

ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate (PubChem CID 54209960) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
PubChem CID54209960
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Nameethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)C=Cc1oc(COC(=O)C(C)(C)C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C27H42O8/c1-6-8-10-13-20(28)15-16-23-25(33-17-12-9-11-14-24(30)32-7-2)22(29)18-21(35-23)19-34-26(31)27(3,4)5/h15-16,18,20,28H,6-14,17,19H2,1-5H3
InChIKeyPVGLNWFAXNRHET-UHFFFAOYSA-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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Related Compounds

6,7-diketothiomarinolic acid C6
CID 156581399
OC 5181
CID 54719019
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 54720470
bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate
CID 139120016
[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 22804446
2-(3-Oxo-trans-1-octenyl)-3-(5-carboethoxypentyloxy)-6-(trimethylacetoxymethyl)-4-pyrone
CID 23344854
2-Hydroxymethyl-3-(5-carboethoxypentyloxy)-6-(trimethylacetoxymethyl)-4-pyrone
CID 23344856
2-[(3RS)-3-hydroxy-trans-1-octenyl]-3-(5-carboethoxypentyloxy)-4-pyrone
CID 23344859
methyl 6-[6-(hydroxymethyl)-2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
CID 23344860
2-[(3RS)-3-hydroxy-trans-1-octenyl]-6-methyl-3-(5-carboethoxypentyloxy)-4-pyrone
CID 23344866
ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
CID 23344869
2-[(3RS)-3-hydroxy-trans-1-octenyl]-3-(5-carboethoxypentyloxy)-6-(trimethylacetoxymethyl)-4-pyrone
CID 23344871

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate (CID 54209960) is ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate is CCCCCC(O)C=Cc1oc(COC(=O)C(C)(C)C)cc(=O)c1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
The InChIKey is PVGLNWFAXNRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-6-8-10-13-20(28)15-16-23-25(33-17-12-9-11-14-24(30)32-7-2)22(29)18-21(35-23)19-34-26(31)27(3,4)5/h15-16,18,20,28H,6-14,17,19H2,1-5H3.
What are the key properties of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(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-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate is sourced from PubChem (CID 54209960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).