[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate

C26H40O6 — CID 11744395

IUPAC[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@@H]1CCCCCC/C=C\CCCCCCC1=C[C@H](C)OC1=O
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/h4-5,18-20,23-24H,6-17H2,1-3H3/b5-4-/t19-,20-,23+,24+/m0/s1
InChIKeyJAZPVWPONHPJPL-BMKIOVFASA-N
MW448.60 g/mol
LogP5.59
Rot. Bonds15

About [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate

[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate (PubChem CID 11744395) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
PubChem CID11744395
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@@H]1CCCCCC/C=C\CCCCCCC1=C[C@H](C)OC1=O
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/h4-5,18-20,23-24H,6-17H2,1-3H3/b5-4-/t19-,20-,23+,24+/m0/s1
InChIKeyJAZPVWPONHPJPL-BMKIOVFASA-N
XLogP5.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.59
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate (CID 11744395) is [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@@H]1CCCCCC/C=C\CCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate?
The InChIKey is JAZPVWPONHPJPL-BMKIOVFASA-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/h4-5,18-20,23-24H,6-17H2,1-3H3/b5-4-/t19-,20-,23+,24+/m0/s1.
What are the key properties of [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate?
[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate has a molecular weight of 448.60 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 11744395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).