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

C15H24O6 — CID 135015556

IUPAC(3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C15H24O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h7-8,13-15H,4-6,9-10H2,1-3H3
InChIKeyJDHKPSSMAPAHKD-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.97
Rot. Bonds8

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

(3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 135015556) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID135015556
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C15H24O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h7-8,13-15H,4-6,9-10H2,1-3H3
InChIKeyJDHKPSSMAPAHKD-UHFFFAOYSA-N
XLogP1.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.97
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

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
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
[(E)-1,1-diacetyloxynon-2-en-4-yl] acetate
CID 24848729
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
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
[(2R,3S,6R)-2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 9548537

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 135015556) is (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is JDHKPSSMAPAHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h7-8,13-15H,4-6,9-10H2,1-3H3.
What are the key properties of (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 300.35 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-pentoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 135015556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).