(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol

C25H42O3 — CID 11047429

IUPAC(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)25(21-26)28-22-23-18-15-14-16-19-23/h14-20,24-27H,2-13,21-22H2,1H3/b20-17+/t24-,25-/m1/s1
InChIKeyJSLGSASGFTWJJS-QNMIJHEMSA-N
MW390.61 g/mol
LogP6.18
Rot. Bonds18

About (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol

(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol (PubChem CID 11047429) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
PubChem CID11047429
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)25(21-26)28-22-23-18-15-14-16-19-23/h14-20,24-27H,2-13,21-22H2,1H3/b20-17+/t24-,25-/m1/s1
InChIKeyJSLGSASGFTWJJS-QNMIJHEMSA-N
XLogP6.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
1-phenylmethoxydecan-1-ol
CID 152749890
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(2E,4S,6Z)-4-phenylmethoxydodeca-2,6-dienal
CID 66560580
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
CID 11150405
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol?
The IUPAC name of (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol (CID 11047429) is (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)OCc1ccccc1.
What is the InChIKey of (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol?
The InChIKey is JSLGSASGFTWJJS-QNMIJHEMSA-N. The full InChI is InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)25(21-26)28-22-23-18-15-14-16-19-23/h14-20,24-27H,2-13,21-22H2,1H3/b20-17+/t24-,25-/m1/s1.
What are the key properties of (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol?
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol has a molecular weight of 390.61 g/mol, XLogP of 6.18, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol is sourced from PubChem (CID 11047429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).