methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate

C21H33FO4 — CID 70464261

IUPACmethyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate
SMILESCCCCC(F)[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)=CC[C@H]1O
InChIInChI=1S/C21H33FO4/c1-3-4-10-18(22)20(24)15-13-17-16(12-14-19(17)23)9-7-5-6-8-11-21(25)26-2/h5,7,12-13,15,17-20,23-24H,3-4,6,8-11,14H2,1-2H3/b7-5-,15-13+/t17-,18?,19-,20-/m1/s1
InChIKeyHZKWRLLYDDQLMZ-OSIPSNNZSA-N
MW368.49 g/mol
LogP4.03
Rot. Bonds12

About methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate

methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate (PubChem CID 70464261) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate
PubChem CID70464261
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Namemethyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate
SMILESCCCCC(F)[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)=CC[C@H]1O
InChIInChI=1S/C21H33FO4/c1-3-4-10-18(22)20(24)15-13-17-16(12-14-19(17)23)9-7-5-6-8-11-21(25)26-2/h5,7,12-13,15,17-20,23-24H,3-4,6,8-11,14H2,1-2H3/b7-5-,15-13+/t17-,18?,19-,20-/m1/s1
InChIKeyHZKWRLLYDDQLMZ-OSIPSNNZSA-N
XLogP4.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate (CID 70464261) is methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate is CCCCC(F)[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)=CC[C@H]1O.
What is the InChIKey of methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate?
The InChIKey is HZKWRLLYDDQLMZ-OSIPSNNZSA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-10-18(22)20(24)15-13-17-16(12-14-19(17)23)9-7-5-6-8-11-21(25)26-2/h5,7,12-13,15,17-20,23-24H,3-4,6,8-11,14H2,1-2H3/b7-5-,15-13+/t17-,18?,19-,20-/m1/s1.
What are the key properties of methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate?
methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate has a molecular weight of 368.49 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4R,5R)-5-[(E,3R)-4-fluoro-3-hydroxyoct-1-enyl]-4-hydroxycyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 70464261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).