(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol

C25H46O3Si — CID 57316398

IUPAC(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol
SMILESCCCCCCC[C@@H]1[C@@H](C=CCC(O)(C#C[Si](C)(C)C)CCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H46O3Si/c1-6-8-10-11-12-14-21-22(24(27)20-23(21)26)15-13-17-25(28,16-9-7-2)18-19-29(3,4)5/h13,15,21-24,26-28H,6-12,14,16-17,20H2,1-5H3/t21-,22-,23+,24-,25?/m1/s1
InChIKeyYPMRWJNQIFFMJN-BIFUOPDKSA-N
MW422.73 g/mol
LogP5.45
Rot. Bonds12

About (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol

(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol (PubChem CID 57316398) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol
PubChem CID57316398
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol
SMILESCCCCCCC[C@@H]1[C@@H](C=CCC(O)(C#C[Si](C)(C)C)CCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H46O3Si/c1-6-8-10-11-12-14-21-22(24(27)20-23(21)26)15-13-17-25(28,16-9-7-2)18-19-29(3,4)5/h13,15,21-24,26-28H,6-12,14,16-17,20H2,1-5H3/t21-,22-,23+,24-,25?/m1/s1
InChIKeyYPMRWJNQIFFMJN-BIFUOPDKSA-N
XLogP5.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 57130343
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
CID 54370286
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid
CID 57034638
methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 70594364
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate
CID 70630863
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol (CID 57316398) is (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol is CCCCCCC[C@@H]1[C@@H](C=CCC(O)(C#C[Si](C)(C)C)CCCC)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol?
The InChIKey is YPMRWJNQIFFMJN-BIFUOPDKSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-6-8-10-11-12-14-21-22(24(27)20-23(21)26)15-13-17-25(28,16-9-7-2)18-19-29(3,4)5/h13,15,21-24,26-28H,6-12,14,16-17,20H2,1-5H3/t21-,22-,23+,24-,25?/m1/s1.
What are the key properties of (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol?
(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol has a molecular weight of 422.73 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 57316398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).