(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene

C24H33FO2 — CID 145122951

IUPAC(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene
SMILESC=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1F)C(=C)/C=C(/CCCOC)C(=C)OC
InChIInChI=1S/C24H33FO2/c1-17-14-23(25)24(6,16-17)20(4)12-11-18(2)19(3)15-22(21(5)27-8)10-9-13-26-7/h11-12,14-15,17H,2-5,9-10,13,16H2,1,6-8H3/b12-11-,22-15-/t17?,24-/m0/s1
InChIKeyFOPIVKRYCSOWMM-PBJBBCADSA-N
MW372.52 g/mol
LogP6.62
Rot. Bonds11

About (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene

(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene (PubChem CID 145122951) has the molecular formula C24H33FO2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene.

Molecular Properties

Compound Name(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene
PubChem CID145122951
Molecular FormulaC24H33FO2
Molecular Weight372.52 g/mol
Exact Mass372.25
IUPAC Name(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene
SMILESC=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1F)C(=C)/C=C(/CCCOC)C(=C)OC
InChIInChI=1S/C24H33FO2/c1-17-14-23(25)24(6,16-17)20(4)12-11-18(2)19(3)15-22(21(5)27-8)10-9-13-26-7/h11-12,14-15,17H,2-5,9-10,13,16H2,1,6-8H3/b12-11-,22-15-/t17?,24-/m0/s1
InChIKeyFOPIVKRYCSOWMM-PBJBBCADSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene?
The IUPAC name of (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene (CID 145122951) is (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene.
What is the SMILES notation for (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene?
The canonical SMILES for (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene is C=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1F)C(=C)/C=C(/CCCOC)C(=C)OC.
What is the InChIKey of (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene?
The InChIKey is FOPIVKRYCSOWMM-PBJBBCADSA-N. The full InChI is InChI=1S/C24H33FO2/c1-17-14-23(25)24(6,16-17)20(4)12-11-18(2)19(3)15-22(21(5)27-8)10-9-13-26-7/h11-12,14-15,17H,2-5,9-10,13,16H2,1,6-8H3/b12-11-,22-15-/t17?,24-/m0/s1.
What are the key properties of (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene?
(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene has a molecular weight of 372.52 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene is sourced from PubChem (CID 145122951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).