(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol

C26H32O3 — CID 23253490

IUPAC(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
SMILESC=C[C@@H](CCCOCc1ccccc1)[C@H](O)C#CCCCOCc1ccccc1
InChIInChI=1S/C26H32O3/c1-2-25(17-12-20-29-22-24-15-8-4-9-16-24)26(27)18-10-5-11-19-28-21-23-13-6-3-7-14-23/h2-4,6-9,13-16,25-27H,1,5,11-12,17,19-22H2/t25-,26+/m0/s1
InChIKeyPAIICMVKKJRANL-IZZNHLLZSA-N
MW392.54 g/mol
LogP5.15
Rot. Bonds13

About (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol

(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol (PubChem CID 23253490) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol.

Molecular Properties

Compound Name(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
PubChem CID23253490
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
SMILESC=C[C@@H](CCCOCc1ccccc1)[C@H](O)C#CCCCOCc1ccccc1
InChIInChI=1S/C26H32O3/c1-2-25(17-12-20-29-22-24-15-8-4-9-16-24)26(27)18-10-5-11-19-28-21-23-13-6-3-7-14-23/h2-4,6-9,13-16,25-27H,1,5,11-12,17,19-22H2/t25-,26+/m0/s1
InChIKeyPAIICMVKKJRANL-IZZNHLLZSA-N
XLogP5.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol
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(2S)-5-phenylmethoxypentane-1,2-diol
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1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
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6-iodohex-5-ynoxymethylbenzene
CID 132537074

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol?
The IUPAC name of (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol (CID 23253490) is (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol.
What is the SMILES notation for (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol?
The canonical SMILES for (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol is C=C[C@@H](CCCOCc1ccccc1)[C@H](O)C#CCCCOCc1ccccc1.
What is the InChIKey of (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol?
The InChIKey is PAIICMVKKJRANL-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H32O3/c1-2-25(17-12-20-29-22-24-15-8-4-9-16-24)26(27)18-10-5-11-19-28-21-23-13-6-3-7-14-23/h2-4,6-9,13-16,25-27H,1,5,11-12,17,19-22H2/t25-,26+/m0/s1.
What are the key properties of (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol?
(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol has a molecular weight of 392.54 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol is sourced from PubChem (CID 23253490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).