methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C32H55FO6 — CID 70363193

IUPACmethyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCCC(C)(/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H55FO6/c1-4-5-12-20-32(2,39-31-18-11-14-23-37-31)21-19-26-25(15-8-6-7-9-16-29(34)35-3)27(33)24-28(26)38-30-17-10-13-22-36-30/h19,21,25-28,30-31H,4-18,20,22-24H2,1-3H3/b21-19+/t25-,26-,27-,28-,30?,31?,32?/m1/s1
InChIKeyWAEIYWMUYJXHMV-AIEIWGAJSA-N
MW554.78 g/mol
LogP7.82
Rot. Bonds17

About methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 70363193) has the molecular formula C32H55FO6 and a molecular weight of 554.78 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID70363193
Molecular FormulaC32H55FO6
Molecular Weight554.78 g/mol
Exact Mass554.40
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCCC(C)(/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H55FO6/c1-4-5-12-20-32(2,39-31-18-11-14-23-37-31)21-19-26-25(15-8-6-7-9-16-29(34)35-3)27(33)24-28(26)38-30-17-10-13-22-36-30/h19,21,25-28,30-31H,4-18,20,22-24H2,1-3H3/b21-19+/t25-,26-,27-,28-,30?,31?,32?/m1/s1
InChIKeyWAEIYWMUYJXHMV-AIEIWGAJSA-N
XLogP7.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.82
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)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-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)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 70363193) is methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCCCC(C)(/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is WAEIYWMUYJXHMV-AIEIWGAJSA-N. The full InChI is InChI=1S/C32H55FO6/c1-4-5-12-20-32(2,39-31-18-11-14-23-37-31)21-19-26-25(15-8-6-7-9-16-29(34)35-3)27(33)24-28(26)38-30-17-10-13-22-36-30/h19,21,25-28,30-31H,4-18,20,22-24H2,1-3H3/b21-19+/t25-,26-,27-,28-,30?,31?,32?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 554.78 g/mol, XLogP of 7.82, 17 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)-5-fluoro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 70363193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).