[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate

C16H24O8 — CID 75052020

IUPAC[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCCC(OC(C)=O)C(O)C(O)C1OC(=O)C=CC1OC(C)=O
InChIInChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3
InChIKeyORQWRPPDEKYPHP-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.24
Rot. Bonds8

About [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate

[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 75052020) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID75052020
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCCC(OC(C)=O)C(O)C(O)C1OC(=O)C=CC1OC(C)=O
InChIInChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3
InChIKeyORQWRPPDEKYPHP-UHFFFAOYSA-N
XLogP0.24
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate
CID 11782203
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 10058507
[(E,2S,3R,6S,7S)-3-acetyloxy-6,7-dihydroxy-7-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 163071586
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193
(4-oxo-5-pentylcyclopent-2-en-1-yl) acetate
CID 14097491
(2S,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-ethoxy-2,3-dihydropyran-6-one
CID 122366245
[(1R,2R)-2-hydroxy-2-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10379554
[(5R,6R)-6-trimethylsilyldecan-5-yl] acetate
CID 11778033
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 19793633
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 75052020) is [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate is CCCCC(OC(C)=O)C(O)C(O)C1OC(=O)C=CC1OC(C)=O.
What is the InChIKey of [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is ORQWRPPDEKYPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3.
What are the key properties of [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 344.36 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 75052020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).