[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C29H48O6 — CID 102087714

IUPAC[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@H](CO)OCOCc1ccccc1
InChIInChI=1S/C29H48O6/c1-2-3-4-14-19-27(31)20-15-9-7-5-6-8-10-16-21-29(32)34-24-28(22-30)35-25-33-23-26-17-12-11-13-18-26/h9,11-13,15,17-18,27-28,30-31H,2-8,10,14,16,19-25H2,1H3/b15-9-/t27-,28+/m1/s1
InChIKeyXGUHOUOTDRDDLV-QKLROUEBSA-N
MW492.70 g/mol
LogP6.09
Rot. Bonds23

About [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 102087714) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID102087714
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@H](CO)OCOCc1ccccc1
InChIInChI=1S/C29H48O6/c1-2-3-4-14-19-27(31)20-15-9-7-5-6-8-10-16-21-29(32)34-24-28(22-30)35-25-33-23-26-17-12-11-13-18-26/h9,11-13,15,17-18,27-28,30-31H,2-8,10,14,16,19-25H2,1H3/b15-9-/t27-,28+/m1/s1
InChIKeyXGUHOUOTDRDDLV-QKLROUEBSA-N
XLogP6.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 86278175
2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene
CID 155355400
[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
CID 157004363
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157003036
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 102087714) is [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@H](CO)OCOCc1ccccc1.
What is the InChIKey of [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XGUHOUOTDRDDLV-QKLROUEBSA-N. The full InChI is InChI=1S/C29H48O6/c1-2-3-4-14-19-27(31)20-15-9-7-5-6-8-10-16-21-29(32)34-24-28(22-30)35-25-33-23-26-17-12-11-13-18-26/h9,11-13,15,17-18,27-28,30-31H,2-8,10,14,16,19-25H2,1H3/b15-9-/t27-,28+/m1/s1.
What are the key properties of [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 492.70 g/mol, XLogP of 6.09, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 102087714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).