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

C31H53FO6 — CID 70363147

IUPACmethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H53FO6/c1-3-4-7-14-24(37-30-17-10-12-21-35-30)19-20-26-25(15-8-5-6-9-16-29(33)34-2)27(32)23-28(26)38-31-18-11-13-22-36-31/h19-20,24-28,30-31H,3-18,21-23H2,1-2H3/b20-19+/t24-,25+,26+,27+,28+,30?,31?/m0/s1
InChIKeyLYMOCMXHVHIDKY-UJXFZLHOSA-N
MW540.76 g/mol
LogP7.43
Rot. Bonds17

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

methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate (PubChem CID 70363147) has the molecular formula C31H53FO6 and a molecular weight of 540.76 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate
PubChem CID70363147
Molecular FormulaC31H53FO6
Molecular Weight540.76 g/mol
Exact Mass540.38
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H53FO6/c1-3-4-7-14-24(37-30-17-10-12-21-35-30)19-20-26-25(15-8-5-6-9-16-29(33)34-2)27(32)23-28(26)38-31-18-11-13-22-36-31/h19-20,24-28,30-31H,3-18,21-23H2,1-2H3/b20-19+/t24-,25+,26+,27+,28+,30?,31?/m0/s1
InChIKeyLYMOCMXHVHIDKY-UJXFZLHOSA-N
XLogP7.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 57.43
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-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]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-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate (CID 70363147) is methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate is CCCCC[C@@H](/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-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is LYMOCMXHVHIDKY-UJXFZLHOSA-N. The full InChI is InChI=1S/C31H53FO6/c1-3-4-7-14-24(37-30-17-10-12-21-35-30)19-20-26-25(15-8-5-6-9-16-29(33)34-2)27(32)23-28(26)38-31-18-11-13-22-36-31/h19-20,24-28,30-31H,3-18,21-23H2,1-2H3/b20-19+/t24-,25+,26+,27+,28+,30?,31?/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 540.76 g/mol, XLogP of 7.43, 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-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 70363147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).