[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate

C16H24O6 — CID 10244999

IUPAC[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate
SMILESC=C(C)CCCC(OC)(OC)C1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C16H24O6/c1-11(2)7-6-10-16(19-4,20-5)15-13(18)8-9-14(22-15)21-12(3)17/h8-9,14-15H,1,6-7,10H2,2-5H3
InChIKeyJURIFSALEOGJJG-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.14
Rot. Bonds8

About [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate

[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate (PubChem CID 10244999) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate
PubChem CID10244999
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate
SMILESC=C(C)CCCC(OC)(OC)C1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C16H24O6/c1-11(2)7-6-10-16(19-4,20-5)15-13(18)8-9-14(22-15)21-12(3)17/h8-9,14-15H,1,6-7,10H2,2-5H3
InChIKeyJURIFSALEOGJJG-UHFFFAOYSA-N
XLogP2.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Kcg 10
CID 126849
[(2S,6R)-5-oxo-2-pentoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305269
[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305270
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807
[(2S,6R)-4-[(1R)-1-Hydroxybutyl]-2-isopropoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 21580831
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
Diacetyldihydroterrein
CID 11746725
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 44376482
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483
[(2S,6R)-4-[(1R)-1-hydroxydecyl]-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 21580832

Frequently Asked Questions

What is the IUPAC name of [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate?
The IUPAC name of [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate (CID 10244999) is [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate.
What is the SMILES notation for [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate?
The canonical SMILES for [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate is C=C(C)CCCC(OC)(OC)C1OC(OC(C)=O)C=CC1=O.
What is the InChIKey of [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate?
The InChIKey is JURIFSALEOGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-11(2)7-6-10-16(19-4,20-5)15-13(18)8-9-14(22-15)21-12(3)17/h8-9,14-15H,1,6-7,10H2,2-5H3.
What are the key properties of [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate?
[6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate has a molecular weight of 312.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,1-dimethoxy-5-methylhex-5-enyl)-5-oxo-2H-pyran-2-yl] acetate is sourced from PubChem (CID 10244999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).