7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid

C27H46O5Si — CID 57130343

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCCC(O)(C#C[Si](C)(C)C)CC=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C27H46O5Si/c1-5-6-7-12-17-27(32,19-20-33(2,3)4)18-13-15-23-22(24(28)21-25(23)29)14-10-8-9-11-16-26(30)31/h8,10,13,15,22-25,28-29,32H,5-7,9,11-12,14,16-18,21H2,1-4H3,(H,30,31)/t22-,23-,24+,25-,27?/m1/s1
InChIKeyIDUSDPGAGVAEFO-MLGNGNQOSA-N
MW478.75 g/mol
LogP5.07
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 57130343) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID57130343
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCCC(O)(C#C[Si](C)(C)C)CC=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C27H46O5Si/c1-5-6-7-12-17-27(32,19-20-33(2,3)4)18-13-15-23-22(24(28)21-25(23)29)14-10-8-9-11-16-26(30)31/h8,10,13,15,22-25,28-29,32H,5-7,9,11-12,14,16-18,21H2,1-4H3,(H,30,31)/t22-,23-,24+,25-,27?/m1/s1
InChIKeyIDUSDPGAGVAEFO-MLGNGNQOSA-N
XLogP5.07
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 55.07
H-Bond Donors ≤ 54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol
CID 57316398
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
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
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57108581
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid (CID 57130343) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid is CCCCCCC(O)(C#C[Si](C)(C)C)CC=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is IDUSDPGAGVAEFO-MLGNGNQOSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-5-6-7-12-17-27(32,19-20-33(2,3)4)18-13-15-23-22(24(28)21-25(23)29)14-10-8-9-11-16-26(30)31/h8,10,13,15,22-25,28-29,32H,5-7,9,11-12,14,16-18,21H2,1-4H3,(H,30,31)/t22-,23-,24+,25-,27?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 478.75 g/mol, XLogP of 5.07, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[4-hydroxy-4-(2-trimethylsilylethynyl)dec-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57130343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).