(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C30H49FO — CID 11015745

IUPAC(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CCC1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C30H49FO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26(31)25(5)18-19-27-29(6,7)28-20-21-30(27,8)32-28/h12,14,16,27-28H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+,26-25-/t27?,28-,30+/m0/s1
InChIKeyWPKUIFDNENETMR-YFTILATRSA-N
MW444.72 g/mol
LogP9.80
Rot. Bonds12

About (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 11015745) has the molecular formula C30H49FO and a molecular weight of 444.72 g/mol. Its IUPAC name is (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID11015745
Molecular FormulaC30H49FO
Molecular Weight444.72 g/mol
Exact Mass444.38
IUPAC Name(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CCC1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C30H49FO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26(31)25(5)18-19-27-29(6,7)28-20-21-30(27,8)32-28/h12,14,16,27-28H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+,26-25-/t27?,28-,30+/m0/s1
InChIKeyWPKUIFDNENETMR-YFTILATRSA-N
XLogP9.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 10427753
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 527060
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-ethenyl-2-methyloxirane
CID 22298017
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 11015745) is (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CCC1C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is WPKUIFDNENETMR-YFTILATRSA-N. The full InChI is InChI=1S/C30H49FO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26(31)25(5)18-19-27-29(6,7)28-20-21-30(27,8)32-28/h12,14,16,27-28H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+,26-25-/t27?,28-,30+/m0/s1.
What are the key properties of (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 444.72 g/mol, XLogP of 9.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 11015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).