6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid

C19H32O5S — CID 13231966

IUPAC6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIInChI=1S/C19H32O5S/c1-2-3-5-8-14(20)10-11-15-16(21)13-17(22)19(15)25-12-7-4-6-9-18(23)24/h10-11,14-16,19-21H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,19+/m0/s1
InChIKeyXPMFBRQXMYFOPC-JGEMWAQNSA-N
MW372.53 g/mol
LogP3.18
Rot. Bonds13

About 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid

6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid (PubChem CID 13231966) has the molecular formula C19H32O5S and a molecular weight of 372.53 g/mol. Its IUPAC name is 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid
PubChem CID13231966
Molecular FormulaC19H32O5S
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Name6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIInChI=1S/C19H32O5S/c1-2-3-5-8-14(20)10-11-15-16(21)13-17(22)19(15)25-12-7-4-6-9-18(23)24/h10-11,14-16,19-21H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,19+/m0/s1
InChIKeyXPMFBRQXMYFOPC-JGEMWAQNSA-N
XLogP3.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.18
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 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid?
The IUPAC name of 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid (CID 13231966) is 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O.
What is the InChIKey of 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid?
The InChIKey is XPMFBRQXMYFOPC-JGEMWAQNSA-N. The full InChI is InChI=1S/C19H32O5S/c1-2-3-5-8-14(20)10-11-15-16(21)13-17(22)19(15)25-12-7-4-6-9-18(23)24/h10-11,14-16,19-21H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,19+/m0/s1.
What are the key properties of 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid?
6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid has a molecular weight of 372.53 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]sulfanylhexanoic acid is sourced from PubChem (CID 13231966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).