3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid

C16H28O5 — CID 52921878

IUPAC3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-15,17-19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+,15-/m0/s1
InChIKeyNPXVWXIFJJRRLX-BFBQWKKPSA-N
MW300.40 g/mol
LogP1.71
Rot. Bonds9

About 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid

3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid (PubChem CID 52921878) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid
PubChem CID52921878
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-15,17-19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+,15-/m0/s1
InChIKeyNPXVWXIFJJRRLX-BFBQWKKPSA-N
XLogP1.71
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.71
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 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid?
The IUPAC name of 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid (CID 52921878) is 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid?
The InChIKey is NPXVWXIFJJRRLX-BFBQWKKPSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-15,17-19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid?
3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 52921878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).