(Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

C20H33FO5 — CID 12897357

IUPAC(Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@]1(F)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H33FO5/c1-2-3-6-9-15(22)12-13-20(21)16(17(23)14-18(20)24)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,22-24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1
InChIKeyKMRXCJTVFVNFRC-VTCRGFIFSA-N
MW372.48 g/mol
LogP3.13
Rot. Bonds12

About (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 12897357) has the molecular formula C20H33FO5 and a molecular weight of 372.48 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID12897357
Molecular FormulaC20H33FO5
Molecular Weight372.48 g/mol
Exact Mass372.23
IUPAC Name(Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@]1(F)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H33FO5/c1-2-3-6-9-15(22)12-13-20(21)16(17(23)14-18(20)24)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,22-24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1
InChIKeyKMRXCJTVFVNFRC-VTCRGFIFSA-N
XLogP3.13
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.13
H-Bond Donors ≤ 54
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 (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid (CID 12897357) is (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/[C@@]1(F)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is KMRXCJTVFVNFRC-VTCRGFIFSA-N. The full InChI is InChI=1S/C20H33FO5/c1-2-3-6-9-15(22)12-13-20(21)16(17(23)14-18(20)24)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,22-24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 372.48 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12897357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).