[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate

C32H46O3 — CID 102467280

IUPAC[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](CCCCCCC)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C32H46O3/c1-3-5-7-9-17-23-30(35-31(33)24-18-10-8-6-4-2)29(26-25-27-19-13-11-14-20-27)32(34)28-21-15-12-16-22-28/h11-16,19-22,25-26,29-30,32,34H,3-10,17-18,23-24H2,1-2H3/b26-25+/t29-,30+,32+/m0/s1
InChIKeyLWAGIIUNHHTVOK-OODMXSLYSA-N
MW478.72 g/mol
LogP8.68
Rot. Bonds18

About [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate

[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate (PubChem CID 102467280) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate.

Molecular Properties

Compound Name[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate
PubChem CID102467280
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](CCCCCCC)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C32H46O3/c1-3-5-7-9-17-23-30(35-31(33)24-18-10-8-6-4-2)29(26-25-27-19-13-11-14-20-27)32(34)28-21-15-12-16-22-28/h11-16,19-22,25-26,29-30,32,34H,3-10,17-18,23-24H2,1-2H3/b26-25+/t29-,30+,32+/m0/s1
InChIKeyLWAGIIUNHHTVOK-OODMXSLYSA-N
XLogP8.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E,3R,4R)-4-[(S)-hydroxy(phenyl)methyl]-6-phenylhex-5-en-3-yl] propanoate
CID 102467278
[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate
CID 90315806
benzhydryl hexacosanoate
CID 23119643
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
5-phenylhexyl hexanoate
CID 101292580
(E)-4,4-dichloro-3-hydroxy-1-phenyldec-1-en-5-one
CID 10380966
1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate
CID 91609258

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate?
The IUPAC name of [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate (CID 102467280) is [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate.
What is the SMILES notation for [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate?
The canonical SMILES for [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate is CCCCCCCC(=O)O[C@H](CCCCCCC)[C@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate?
The InChIKey is LWAGIIUNHHTVOK-OODMXSLYSA-N. The full InChI is InChI=1S/C32H46O3/c1-3-5-7-9-17-23-30(35-31(33)24-18-10-8-6-4-2)29(26-25-27-19-13-11-14-20-27)32(34)28-21-15-12-16-22-28/h11-16,19-22,25-26,29-30,32,34H,3-10,17-18,23-24H2,1-2H3/b26-25+/t29-,30+,32+/m0/s1.
What are the key properties of [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate?
[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate has a molecular weight of 478.72 g/mol, XLogP of 8.68, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate is sourced from PubChem (CID 102467280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).