(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C18H30O6 — CID 74029337

IUPAC(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C18H30O6/c1-4-5-6-7-8-9-12-21-18-11-10-16(23-15(3)20)17(24-18)13-22-14(2)19/h10-11,16-18H,4-9,12-13H2,1-3H3
InChIKeyPIHBYFAVQYXNJJ-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.14
Rot. Bonds11

About (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 74029337) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID74029337
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C18H30O6/c1-4-5-6-7-8-9-12-21-18-11-10-16(23-15(3)20)17(24-18)13-22-14(2)19/h10-11,16-18H,4-9,12-13H2,1-3H3
InChIKeyPIHBYFAVQYXNJJ-UHFFFAOYSA-N
XLogP3.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Boronolide
CID 10474298
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
[(E)-1,1-diacetyloxynon-2-en-4-yl] acetate
CID 24848729
(2R,3S,6S)-6-decoxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 53305121
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
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015555

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 74029337) is (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCCCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is PIHBYFAVQYXNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-4-5-6-7-8-9-12-21-18-11-10-16(23-15(3)20)17(24-18)13-22-14(2)19/h10-11,16-18H,4-9,12-13H2,1-3H3.
What are the key properties of (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 342.43 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 74029337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).