methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C21H35FO5 — CID 70690492

IUPACmethyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](O)/C(F)=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H35FO5/c1-3-4-7-11-18(23)17(22)13-16-15(19(24)14-20(16)25)10-8-5-6-9-12-21(26)27-2/h5,8,13,15-16,18-20,23-25H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,17-13-/t15-,16-,18-,19+,20-/m1/s1
InChIKeyFPWBUVYXSURCBY-FEUGECTKSA-N
MW386.50 g/mol
LogP3.43
Rot. Bonds12

About methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 70690492) has the molecular formula C21H35FO5 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID70690492
Molecular FormulaC21H35FO5
Molecular Weight386.50 g/mol
Exact Mass386.25
IUPAC Namemethyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](O)/C(F)=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H35FO5/c1-3-4-7-11-18(23)17(22)13-16-15(19(24)14-20(16)25)10-8-5-6-9-12-21(26)27-2/h5,8,13,15-16,18-20,23-25H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,17-13-/t15-,16-,18-,19+,20-/m1/s1
InChIKeyFPWBUVYXSURCBY-FEUGECTKSA-N
XLogP3.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 70690492) is methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCC[C@@H](O)/C(F)=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is FPWBUVYXSURCBY-FEUGECTKSA-N. The full InChI is InChI=1S/C21H35FO5/c1-3-4-7-11-18(23)17(22)13-16-15(19(24)14-20(16)25)10-8-5-6-9-12-21(26)27-2/h5,8,13,15-16,18-20,23-25H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,17-13-/t15-,16-,18-,19+,20-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 386.50 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 70690492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).