[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate

C26H40O6 — CID 10837189

IUPAC[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate
SMILESCC(=O)OC1=C(CCCCCCCCCCCCCCC2=C[C@@H](C)OC2=O)C(=O)O[C@@H]1C
InChIInChI=1S/C26H40O6/c1-19-18-22(25(28)30-19)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-24(32-21(3)27)20(2)31-26(23)29/h18-20H,4-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyYZJHCEIBBRUJET-WOJBJXKFSA-N
MW448.60 g/mol
LogP6.08
Rot. Bonds16

About [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate

[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate (PubChem CID 10837189) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate
PubChem CID10837189
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate
SMILESCC(=O)OC1=C(CCCCCCCCCCCCCCC2=C[C@@H](C)OC2=O)C(=O)O[C@@H]1C
InChIInChI=1S/C26H40O6/c1-19-18-22(25(28)30-19)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-24(32-21(3)27)20(2)31-26(23)29/h18-20H,4-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyYZJHCEIBBRUJET-WOJBJXKFSA-N
XLogP6.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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cis-Solamin
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Tonkinelin
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(17R,18R,21R,22S)-reticulation-1
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Rel-Solamin
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4-Deoxyannoreticuin
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Epoxymurin-A
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4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 10099444
[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-6-oxotridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 10604803

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate?
The IUPAC name of [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate (CID 10837189) is [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate.
What is the SMILES notation for [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate?
The canonical SMILES for [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate is CC(=O)OC1=C(CCCCCCCCCCCCCCC2=C[C@@H](C)OC2=O)C(=O)O[C@@H]1C.
What is the InChIKey of [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate?
The InChIKey is YZJHCEIBBRUJET-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H40O6/c1-19-18-22(25(28)30-19)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-24(32-21(3)27)20(2)31-26(23)29/h18-20H,4-17H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate?
[(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate has a molecular weight of 448.60 g/mol, XLogP of 6.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-5-oxo-2H-furan-3-yl] acetate is sourced from PubChem (CID 10837189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).