(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one

C26H50O4Si — CID 134870748

IUPAC(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-7-8-12-15-21(30-31(5,6)26(2,3)4)17-18-23-22(24(28)20-25(23)29)16-13-10-9-11-14-19-27/h17-18,21-23,25,27,29H,7-16,19-20H2,1-6H3/b18-17+/t21-,22+,23+,25+/m0/s1
InChIKeyGYMNJEDNXSNFAY-GQXQPVGISA-N
MW454.77 g/mol
LogP6.41
Rot. Bonds15

About (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one

(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one (PubChem CID 134870748) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
PubChem CID134870748
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-7-8-12-15-21(30-31(5,6)26(2,3)4)17-18-23-22(24(28)20-25(23)29)16-13-10-9-11-14-19-27/h17-18,21-23,25,27,29H,7-16,19-20H2,1-6H3/b18-17+/t21-,22+,23+,25+/m0/s1
InChIKeyGYMNJEDNXSNFAY-GQXQPVGISA-N
XLogP6.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prostaglandin E2
CID 5280360
Alprostadil
CID 5280723
15-epi-Prostaglandin E2
CID 5283086
Pgd1
CID 5280936
11beta-PGE2
CID 5283061
8-Isoprostaglandin E2
CID 5283213
Prostaglandin E-2
CID 16219826
Misoprostol acid
CID 6436406
Arbaprostil
CID 5283064
20-Hydroxy-PGE2
CID 5283034
5-trans-PGE2
CID 5283116
Rioprostil
CID 5311413

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one (CID 134870748) is (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one is CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The InChIKey is GYMNJEDNXSNFAY-GQXQPVGISA-N. The full InChI is InChI=1S/C26H50O4Si/c1-7-8-12-15-21(30-31(5,6)26(2,3)4)17-18-23-22(24(28)20-25(23)29)16-13-10-9-11-14-19-27/h17-18,21-23,25,27,29H,7-16,19-20H2,1-6H3/b18-17+/t21-,22+,23+,25+/m0/s1.
What are the key properties of (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one has a molecular weight of 454.77 g/mol, XLogP of 6.41, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one is sourced from PubChem (CID 134870748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).