[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate

C24H38O6 — CID 23427797

IUPAC[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)OC(=O)[C@H]1CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C24H38O6/c1-17-16-20(23(26)28-17)14-12-10-8-6-4-5-7-9-11-13-15-21-22(30-19(3)25)18(2)29-24(21)27/h16-18,21-22H,4-15H2,1-3H3/t17-,18-,21-,22-/m0/s1
InChIKeyFXNASNSEMIBZQX-GPHNJDIKSA-N
MW422.56 g/mol
LogP5.03
Rot. Bonds14

About [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate

[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate (PubChem CID 23427797) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate
PubChem CID23427797
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)OC(=O)[C@H]1CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C24H38O6/c1-17-16-20(23(26)28-17)14-12-10-8-6-4-5-7-9-11-13-15-21-22(30-19(3)25)18(2)29-24(21)27/h16-18,21-22H,4-15H2,1-3H3/t17-,18-,21-,22-/m0/s1
InChIKeyFXNASNSEMIBZQX-GPHNJDIKSA-N
XLogP5.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate (CID 23427797) is [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](C)OC(=O)[C@H]1CCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate?
The InChIKey is FXNASNSEMIBZQX-GPHNJDIKSA-N. The full InChI is InChI=1S/C24H38O6/c1-17-16-20(23(26)28-17)14-12-10-8-6-4-5-7-9-11-13-15-21-22(30-19(3)25)18(2)29-24(21)27/h16-18,21-22H,4-15H2,1-3H3/t17-,18-,21-,22-/m0/s1.
What are the key properties of [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate?
[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate has a molecular weight of 422.56 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 23427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).