methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C33H55FO6 — CID 70458639

IUPACmethyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](OC2CCCCO2)C(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F
InChIInChI=1S/C33H55FO6/c1-24(2)17-18-25(3)29(39-32-15-9-11-21-37-32)20-19-27-26(13-7-5-6-8-14-31(35)36-4)28(34)23-30(27)40-33-16-10-12-22-38-33/h17,19-20,25-30,32-33H,5-16,18,21-23H2,1-4H3/b20-19+/t25?,26-,27-,28-,29-,30-,32?,33?/m1/s1
InChIKeyNCCCOGDZVCAUDV-MIYCASTKSA-N
MW566.80 g/mol
LogP7.85
Rot. Bonds16

About methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 70458639) has the molecular formula C33H55FO6 and a molecular weight of 566.80 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID70458639
Molecular FormulaC33H55FO6
Molecular Weight566.80 g/mol
Exact Mass566.40
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](OC2CCCCO2)C(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F
InChIInChI=1S/C33H55FO6/c1-24(2)17-18-25(3)29(39-32-15-9-11-21-37-32)20-19-27-26(13-7-5-6-8-14-31(35)36-4)28(34)23-30(27)40-33-16-10-12-22-38-33/h17,19-20,25-30,32-33H,5-16,18,21-23H2,1-4H3/b20-19+/t25?,26-,27-,28-,29-,30-,32?,33?/m1/s1
InChIKeyNCCCOGDZVCAUDV-MIYCASTKSA-N
XLogP7.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 70458639) is methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](OC2CCCCO2)C(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is NCCCOGDZVCAUDV-MIYCASTKSA-N. The full InChI is InChI=1S/C33H55FO6/c1-24(2)17-18-25(3)29(39-32-15-9-11-21-37-32)20-19-27-26(13-7-5-6-8-14-31(35)36-4)28(34)23-30(27)40-33-16-10-12-22-38-33/h17,19-20,25-30,32-33H,5-16,18,21-23H2,1-4H3/b20-19+/t25?,26-,27-,28-,29-,30-,32?,33?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 566.80 g/mol, XLogP of 7.85, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5R)-2-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 70458639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).