[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate

C30H36O7 — CID 14201848

IUPAC[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate
SMILESCOCCOCO[C@H](C)C[C@H](O)CC(=O)O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O7/c1-23(36-22-35-19-18-34-2)20-27(31)21-28(32)37-29(24-12-6-3-7-13-24)30(33,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27,29,31,33H,18-22H2,1-2H3/t23-,27+,29-/m1/s1
InChIKeyRGKJAUDEULLISM-FNHKZSGOSA-N
MW508.61 g/mol
LogP4.37
Rot. Bonds15

About [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate

[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate (PubChem CID 14201848) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate
PubChem CID14201848
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate
SMILESCOCCOCO[C@H](C)C[C@H](O)CC(=O)O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O7/c1-23(36-22-35-19-18-34-2)20-27(31)21-28(32)37-29(24-12-6-3-7-13-24)30(33,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27,29,31,33H,18-22H2,1-2H3/t23-,27+,29-/m1/s1
InChIKeyRGKJAUDEULLISM-FNHKZSGOSA-N
XLogP4.37
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate?
The IUPAC name of [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate (CID 14201848) is [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate.
What is the SMILES notation for [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate?
The canonical SMILES for [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate is COCCOCO[C@H](C)C[C@H](O)CC(=O)O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate?
The InChIKey is RGKJAUDEULLISM-FNHKZSGOSA-N. The full InChI is InChI=1S/C30H36O7/c1-23(36-22-35-19-18-34-2)20-27(31)21-28(32)37-29(24-12-6-3-7-13-24)30(33,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27,29,31,33H,18-22H2,1-2H3/t23-,27+,29-/m1/s1.
What are the key properties of [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate?
[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate has a molecular weight of 508.61 g/mol, XLogP of 4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate is sourced from PubChem (CID 14201848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).