[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate

C26H38O10 — CID 155532453

IUPAC[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate
SMILESCC(=O)OC(CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIInChI=1S/C26H38O10/c1-17(27)33-21(19-15-23(29)35-25(19)31)13-11-9-7-5-3-4-6-8-10-12-14-22(34-18(2)28)20-16-24(30)36-26(20)32/h15-16,21-22,25-26,31-32H,3-14H2,1-2H3
InChIKeySGENNHSRGUVUSS-UHFFFAOYSA-N
MW510.58 g/mol
LogP3.13
Rot. Bonds17

About [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate

[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate (PubChem CID 155532453) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate.

Molecular Properties

Compound Name[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate
PubChem CID155532453
Molecular FormulaC26H38O10
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate
SMILESCC(=O)OC(CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIInChI=1S/C26H38O10/c1-17(27)33-21(19-15-23(29)35-25(19)31)13-11-9-7-5-3-4-6-8-10-12-14-22(34-18(2)28)20-16-24(30)36-26(20)32/h15-16,21-22,25-26,31-32H,3-14H2,1-2H3
InChIKeySGENNHSRGUVUSS-UHFFFAOYSA-N
XLogP3.13
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate?
The IUPAC name of [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate (CID 155532453) is [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate.
What is the SMILES notation for [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate?
The canonical SMILES for [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate is CC(=O)OC(CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O)C1=CC(=O)OC1O.
What is the InChIKey of [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate?
The InChIKey is SGENNHSRGUVUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O10/c1-17(27)33-21(19-15-23(29)35-25(19)31)13-11-9-7-5-3-4-6-8-10-12-14-22(34-18(2)28)20-16-24(30)36-26(20)32/h15-16,21-22,25-26,31-32H,3-14H2,1-2H3.
What are the key properties of [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate?
[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate has a molecular weight of 510.58 g/mol, XLogP of 3.13, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate is sourced from PubChem (CID 155532453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).