(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol

C24H39O4P — CID 59075789

IUPAC(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol
SMILES[3H]PO[C@@H]1C[C@H](O)[C@H](CCCCCCC)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1
InChIInChI=1S/C24H39O4P/c1-3-4-5-6-7-11-21-22(24(28-29)16-23(21)26)13-12-20(25)15-18-9-8-10-19(14-18)17-27-2/h8-10,12-14,20-26H,3-7,11,15-17,29H2,1-2H3/b13-12+/t20-,21-,22-,23+,24-/m1/s1/i29T/t20-,21-,22-,23+,24-,29?
InChIKeyPOANLQLVYGLTDD-FJDJNTKOSA-N
MW424.55 g/mol
LogP4.83
Rot. Bonds14

About (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol

(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol (PubChem CID 59075789) has the molecular formula C24H39O4P and a molecular weight of 424.55 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol
PubChem CID59075789
Molecular FormulaC24H39O4P
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol
SMILES[3H]PO[C@@H]1C[C@H](O)[C@H](CCCCCCC)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1
InChIInChI=1S/C24H39O4P/c1-3-4-5-6-7-11-21-22(24(28-29)16-23(21)26)13-12-20(25)15-18-9-8-10-19(14-18)17-27-2/h8-10,12-14,20-26H,3-7,11,15-17,29H2,1-2H3/b13-12+/t20-,21-,22-,23+,24-/m1/s1/i29T/t20-,21-,22-,23+,24-,29?
InChIKeyPOANLQLVYGLTDD-FJDJNTKOSA-N
XLogP4.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol with MolForge

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Related Compounds

methyl 4-[2-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]ethoxy]butanoate
CID 167027915
2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate
CID 91283524
2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate
CID 68981850
2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate
CID 91423212
2-hexoxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292428
2-hexoxyethyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292429
(E)-1-[3-(methoxymethyl)phenyl]hex-3-en-2-ol
CID 71012788
7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 70018532
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-[2-[4-(hydroxymethyl)phenyl]ethyl]cyclopentan-1-one
CID 10202607
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
CID 15478928
ethyl 4-[2-[3-hydroxy-2-[3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 74047102
ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 68979814

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol?
The IUPAC name of (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol (CID 59075789) is (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol is [3H]PO[C@@H]1C[C@H](O)[C@H](CCCCCCC)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1.
What is the InChIKey of (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol?
The InChIKey is POANLQLVYGLTDD-FJDJNTKOSA-N. The full InChI is InChI=1S/C24H39O4P/c1-3-4-5-6-7-11-21-22(24(28-29)16-23(21)26)13-12-20(25)15-18-9-8-10-19(14-18)17-27-2/h8-10,12-14,20-26H,3-7,11,15-17,29H2,1-2H3/b13-12+/t20-,21-,22-,23+,24-/m1/s1/i29T/t20-,21-,22-,23+,24-,29?.
What are the key properties of (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol?
(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol has a molecular weight of 424.55 g/mol, XLogP of 4.83, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol is sourced from PubChem (CID 59075789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).