3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one

C19H28O6 — CID 135721852

IUPAC3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
SMILESCCCCCCC(=O)c1c(O)oc(=O)c(C(=O)CCCCCC)c1O
InChIInChI=1S/C19H28O6/c1-3-5-7-9-11-13(20)15-17(22)16(19(24)25-18(15)23)14(21)12-10-8-6-4-2/h22-23H,3-12H2,1-2H3
InChIKeyZEFROSPKDMRUIQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.36
Rot. Bonds12

About 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one

3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one (PubChem CID 135721852) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one.

Molecular Properties

Compound Name3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
PubChem CID135721852
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
SMILESCCCCCCC(=O)c1c(O)oc(=O)c(C(=O)CCCCCC)c1O
InChIInChI=1S/C19H28O6/c1-3-5-7-9-11-13(20)15-17(22)16(19(24)25-18(15)23)14(21)12-10-8-6-4-2/h22-23H,3-12H2,1-2H3
InChIKeyZEFROSPKDMRUIQ-UHFFFAOYSA-N
XLogP4.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-dihydroxy-3,5-di(propanoyl)pyran-2-one
CID 135721853
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
sodium;carbane;octanoate
CID 88711912
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141

Frequently Asked Questions

What is the IUPAC name of 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one?
The IUPAC name of 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one (CID 135721852) is 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one.
What is the SMILES notation for 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one?
The canonical SMILES for 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one is CCCCCCC(=O)c1c(O)oc(=O)c(C(=O)CCCCCC)c1O.
What is the InChIKey of 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one?
The InChIKey is ZEFROSPKDMRUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-3-5-7-9-11-13(20)15-17(22)16(19(24)25-18(15)23)14(21)12-10-8-6-4-2/h22-23H,3-12H2,1-2H3.
What are the key properties of 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one?
3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one has a molecular weight of 352.43 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one is sourced from PubChem (CID 135721852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).