methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

C32H45FO9 — CID 54174151

IUPACmethyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1OCC(COc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C32H45FO9/c1-36-29(35)11-5-3-2-4-10-26-27(34)20-28(42-31-13-7-9-19-38-31)32(26)40-22-25(41-30-12-6-8-18-37-30)21-39-24-16-14-23(33)15-17-24/h2,4,14-17,25-26,28,30-32H,3,5-13,18-22H2,1H3/t25?,26-,28+,30?,31?,32+/m0/s1
InChIKeyOXBPQRHGOCDOMM-WQLMGSAJSA-N
MW592.70 g/mol
LogP5.29
Rot. Bonds16

About methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 54174151) has the molecular formula C32H45FO9 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
PubChem CID54174151
Molecular FormulaC32H45FO9
Molecular Weight592.70 g/mol
Exact Mass592.30
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1OCC(COc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C32H45FO9/c1-36-29(35)11-5-3-2-4-10-26-27(34)20-28(42-31-13-7-9-19-38-31)32(26)40-22-25(41-30-12-6-8-18-37-30)21-39-24-16-14-23(33)15-17-24/h2,4,14-17,25-26,28,30-32H,3,5-13,18-22H2,1H3/t25?,26-,28+,30?,31?,32+/m0/s1
InChIKeyOXBPQRHGOCDOMM-WQLMGSAJSA-N
XLogP5.29
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (CID 54174151) is methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1OCC(COc1ccc(F)cc1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is OXBPQRHGOCDOMM-WQLMGSAJSA-N. The full InChI is InChI=1S/C32H45FO9/c1-36-29(35)11-5-3-2-4-10-26-27(34)20-28(42-31-13-7-9-19-38-31)32(26)40-22-25(41-30-12-6-8-18-37-30)21-39-24-16-14-23(33)15-17-24/h2,4,14-17,25-26,28,30-32H,3,5-13,18-22H2,1H3/t25?,26-,28+,30?,31?,32+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 592.70 g/mol, XLogP of 5.29, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 54174151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).