[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate

C27H40O4 — CID 162884591

IUPAC[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate
SMILESCC(=O)O[C@@H](CC=C(C)CCC=C(C)CCC=C(C)CC(=O)CC(C)C)c1ccoc1
InChIInChI=1S/C27H40O4/c1-20(2)17-26(29)18-23(5)12-8-10-21(3)9-7-11-22(4)13-14-27(31-24(6)28)25-15-16-30-19-25/h9,12-13,15-16,19-20,27H,7-8,10-11,14,17-18H2,1-6H3/t27-/m0/s1
InChIKeyIRBWUUAXBAPQRQ-MHZLTWQESA-N
MW428.61 g/mol
LogP7.68
Rot. Bonds14

About [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate

[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate (PubChem CID 162884591) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate
PubChem CID162884591
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate
SMILESCC(=O)O[C@@H](CC=C(C)CCC=C(C)CCC=C(C)CC(=O)CC(C)C)c1ccoc1
InChIInChI=1S/C27H40O4/c1-20(2)17-26(29)18-23(5)12-8-10-21(3)9-7-11-22(4)13-14-27(31-24(6)28)25-15-16-30-19-25/h9,12-13,15-16,19-20,27H,7-8,10-11,14,17-18H2,1-6H3/t27-/m0/s1
InChIKeyIRBWUUAXBAPQRQ-MHZLTWQESA-N
XLogP7.68
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate with MolForge

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Related Compounds

17-(furan-3-yl)-17-hydroxy-2,6,10,14-tetramethylheptadeca-6,10,14-trien-4-one
CID 72811934
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate
CID 162932600
ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 78104769
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
CID 162994880
10-hydroxy-2,6,10-trimethyldodeca-6,11-dien-4-one
CID 162816980
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
methyl 4-amino-3-(furan-3-yl)butanoate
CID 66096201
(5Z)-5-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54685522
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate?
The IUPAC name of [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate (CID 162884591) is [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate.
What is the SMILES notation for [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate?
The canonical SMILES for [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate is CC(=O)O[C@@H](CC=C(C)CCC=C(C)CCC=C(C)CC(=O)CC(C)C)c1ccoc1.
What is the InChIKey of [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate?
The InChIKey is IRBWUUAXBAPQRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H40O4/c1-20(2)17-26(29)18-23(5)12-8-10-21(3)9-7-11-22(4)13-14-27(31-24(6)28)25-15-16-30-19-25/h9,12-13,15-16,19-20,27H,7-8,10-11,14,17-18H2,1-6H3/t27-/m0/s1.
What are the key properties of [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate?
[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate has a molecular weight of 428.61 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate is sourced from PubChem (CID 162884591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).