[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H28O6 — CID 135024642

IUPAC[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)CCC(C)C)C=CC1OC(C)=O
InChIInChI=1S/C17H28O6/c1-11(2)6-7-12(3)21-17-9-8-15(22-14(5)19)16(23-17)10-20-13(4)18/h8-9,11-12,15-17H,6-7,10H2,1-5H3
InChIKeyIFUNKBQNLBJAJH-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.60
Rot. Bonds8

About [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 135024642) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID135024642
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)CCC(C)C)C=CC1OC(C)=O
InChIInChI=1S/C17H28O6/c1-11(2)6-7-12(3)21-17-9-8-15(22-14(5)19)16(23-17)10-20-13(4)18/h8-9,11-12,15-17H,6-7,10H2,1-5H3
InChIKeyIFUNKBQNLBJAJH-UHFFFAOYSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
(3-acetoxy-6-undec-10-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388310
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015555
[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate
CID 11253868
((2R,3S,6S)-3-acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 11425066
[(2R,3S,6S)-3-acetyloxy-6-prop-2-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11196496
ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 135024642) is [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)CCC(C)C)C=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is IFUNKBQNLBJAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)6-7-12(3)21-17-9-8-15(22-14(5)19)16(23-17)10-20-13(4)18/h8-9,11-12,15-17H,6-7,10H2,1-5H3.
What are the key properties of [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 328.41 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 135024642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).