[(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium

C26H49O6Si+ — CID 91108122

IUPAC[(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]2O[SiH2+](C)C)OCCO1
InChIInChI=1S/C26H49O6Si/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(13-10-7-8-11-14-25(28)29)23(27)20-24(22)32-33(2)3/h7,10,21-24,27H,4-6,8-9,11-20,33H2,1-3H3,(H,28,29)/q+1/t21-,22-,23+,24-/m1/s1
InChIKeyOZKIUIUELHPVLF-JLLPCOHGSA-N
MW485.76 g/mol
LogP5.17
Rot. Bonds17

About [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium

[(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium (PubChem CID 91108122) has the molecular formula C26H49O6Si+ and a molecular weight of 485.76 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium
PubChem CID91108122
Molecular FormulaC26H49O6Si+
Molecular Weight485.76 g/mol
Exact Mass485.33
IUPAC Name[(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]2O[SiH2+](C)C)OCCO1
InChIInChI=1S/C26H49O6Si/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(13-10-7-8-11-14-25(28)29)23(27)20-24(22)32-33(2)3/h7,10,21-24,27H,4-6,8-9,11-20,33H2,1-3H3,(H,28,29)/q+1/t21-,22-,23+,24-/m1/s1
InChIKeyOZKIUIUELHPVLF-JLLPCOHGSA-N
XLogP5.17
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium?
The IUPAC name of [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium (CID 91108122) is [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium.
What is the SMILES notation for [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium?
The canonical SMILES for [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium is CCCCCCCC1(CC[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]2O[SiH2+](C)C)OCCO1.
What is the InChIKey of [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium?
The InChIKey is OZKIUIUELHPVLF-JLLPCOHGSA-N. The full InChI is InChI=1S/C26H49O6Si/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(13-10-7-8-11-14-25(28)29)23(27)20-24(22)32-33(2)3/h7,10,21-24,27H,4-6,8-9,11-20,33H2,1-3H3,(H,28,29)/q+1/t21-,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium?
[(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium has a molecular weight of 485.76 g/mol, XLogP of 5.17, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-(6-carboxyhex-2-enyl)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxycyclopentyl]oxy-dimethylsilanylium is sourced from PubChem (CID 91108122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).