methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C25H33FO7 — CID 90674148

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C2(COc3ccc(F)cc3)OCCO2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H33FO7/c1-30-24(29)7-5-3-2-4-6-20-21(23(28)16-22(20)27)12-13-25(32-14-15-33-25)17-31-19-10-8-18(26)9-11-19/h2,4,8-13,20-23,27-28H,3,5-7,14-17H2,1H3/b4-2-,13-12+/t20-,21-,22+,23-/m1/s1
InChIKeyRRFRVSYKEVDNOQ-LVNBPTOYSA-N
MW464.53 g/mol
LogP3.15
Rot. Bonds11

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 90674148) has the molecular formula C25H33FO7 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID90674148
Molecular FormulaC25H33FO7
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C2(COc3ccc(F)cc3)OCCO2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H33FO7/c1-30-24(29)7-5-3-2-4-6-20-21(23(28)16-22(20)27)12-13-25(32-14-15-33-25)17-31-19-10-8-18(26)9-11-19/h2,4,8-13,20-23,27-28H,3,5-7,14-17H2,1H3/b4-2-,13-12+/t20-,21-,22+,23-/m1/s1
InChIKeyRRFRVSYKEVDNOQ-LVNBPTOYSA-N
XLogP3.15
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 90674148) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C2(COc3ccc(F)cc3)OCCO2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is RRFRVSYKEVDNOQ-LVNBPTOYSA-N. The full InChI is InChI=1S/C25H33FO7/c1-30-24(29)7-5-3-2-4-6-20-21(23(28)16-22(20)27)12-13-25(32-14-15-33-25)17-31-19-10-8-18(26)9-11-19/h2,4,8-13,20-23,27-28H,3,5-7,14-17H2,1H3/b4-2-,13-12+/t20-,21-,22+,23-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 464.53 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90674148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).