methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C22H35FO5 — CID 6441847

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCC/C(=C\F)[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H35FO5/c1-3-4-9-16(15-23)19(24)13-12-18-17(20(25)14-21(18)26)10-7-5-6-8-11-22(27)28-2/h5,7,12-13,15,17-21,24-26H,3-4,6,8-11,14H2,1-2H3/b7-5-,13-12+,16-15+/t17-,18-,19-,20+,21-/m1/s1
InChIKeyPIVQWPYRAZTEGX-QFMSOQAKSA-N
MW398.52 g/mol
LogP3.59
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 6441847) has the molecular formula C22H35FO5 and a molecular weight of 398.52 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID6441847
Molecular FormulaC22H35FO5
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCC/C(=C\F)[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H35FO5/c1-3-4-9-16(15-23)19(24)13-12-18-17(20(25)14-21(18)26)10-7-5-6-8-11-22(27)28-2/h5,7,12-13,15,17-21,24-26H,3-4,6,8-11,14H2,1-2H3/b7-5-,13-12+,16-15+/t17-,18-,19-,20+,21-/m1/s1
InChIKeyPIVQWPYRAZTEGX-QFMSOQAKSA-N
XLogP3.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.59
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'}

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-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,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 6441847) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCC/C(=C\F)[C@H](O)/C=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,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is PIVQWPYRAZTEGX-QFMSOQAKSA-N. The full InChI is InChI=1S/C22H35FO5/c1-3-4-9-16(15-23)19(24)13-12-18-17(20(25)14-21(18)26)10-7-5-6-8-11-22(27)28-2/h5,7,12-13,15,17-21,24-26H,3-4,6,8-11,14H2,1-2H3/b7-5-,13-12+,16-15+/t17-,18-,19-,20+,21-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 398.52 g/mol, XLogP of 3.59, 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,2R,3R,5S)-2-[(E,3R,4E)-4-(fluoromethylidene)-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 6441847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).