6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid

C29H44O4S — CID 18395448

IUPAC6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C29H44O4S/c1-3-4-11-22(2)20-25(30)17-18-26-27(31)21-24(16-15-23-12-7-5-8-13-23)29(26)34-19-10-6-9-14-28(32)33/h5,7-8,12-13,17-18,22,25-27,30-31H,3-4,6,9-11,14-16,19-21H2,1-2H3,(H,32,33)/b18-17+/t22-,25-,26+,27-/m1/s1
InChIKeyNNJKVOMGUOGOBM-CQSGEIJKSA-N
MW488.73 g/mol
LogP6.77
Rot. Bonds17

About 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 18395448) has the molecular formula C29H44O4S and a molecular weight of 488.73 g/mol. Its IUPAC name is 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID18395448
Molecular FormulaC29H44O4S
Molecular Weight488.73 g/mol
Exact Mass488.30
IUPAC Name6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C29H44O4S/c1-3-4-11-22(2)20-25(30)17-18-26-27(31)21-24(16-15-23-12-7-5-8-13-23)29(26)34-19-10-6-9-14-28(32)33/h5,7-8,12-13,17-18,22,25-27,30-31H,3-4,6,9-11,14-16,19-21H2,1-2H3,(H,32,33)/b18-17+/t22-,25-,26+,27-/m1/s1
InChIKeyNNJKVOMGUOGOBM-CQSGEIJKSA-N
XLogP6.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.73
LogP ≤ 56.77
H-Bond Donors ≤ 53
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 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid (CID 18395448) is 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O.
What is the InChIKey of 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is NNJKVOMGUOGOBM-CQSGEIJKSA-N. The full InChI is InChI=1S/C29H44O4S/c1-3-4-11-22(2)20-25(30)17-18-26-27(31)21-24(16-15-23-12-7-5-8-13-23)29(26)34-19-10-6-9-14-28(32)33/h5,7-8,12-13,17-18,22,25-27,30-31H,3-4,6,9-11,14-16,19-21H2,1-2H3,(H,32,33)/b18-17+/t22-,25-,26+,27-/m1/s1.
What are the key properties of 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 488.73 g/mol, XLogP of 6.77, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 18395448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).