7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol

C32H56N2O6 — CID 67869728

IUPAC7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol
SMILESCCCCCCCCCCCCCCCc1cc(OC[C@H](COCCCCCCCO)Oc2cc(C)on2)no1
InChIInChI=1S/C32H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-29-25-31(33-40-29)37-27-30(38-32-24-28(2)39-34-32)26-36-23-20-17-14-16-19-22-35/h24-25,30,35H,3-23,26-27H2,1-2H3/t30-/m0/s1
InChIKeyGHCCGCKJVHPAFV-PMERELPUSA-N
MW564.81 g/mol
LogP8.39
Rot. Bonds28

About 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol

7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol (PubChem CID 67869728) has the molecular formula C32H56N2O6 and a molecular weight of 564.81 g/mol. Its IUPAC name is 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol.

Molecular Properties

Compound Name7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol
PubChem CID67869728
Molecular FormulaC32H56N2O6
Molecular Weight564.81 g/mol
Exact Mass564.41
IUPAC Name7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol
SMILESCCCCCCCCCCCCCCCc1cc(OC[C@H](COCCCCCCCO)Oc2cc(C)on2)no1
InChIInChI=1S/C32H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-29-25-31(33-40-29)37-27-30(38-32-24-28(2)39-34-32)26-36-23-20-17-14-16-19-22-35/h24-25,30,35H,3-23,26-27H2,1-2H3/t30-/m0/s1
InChIKeyGHCCGCKJVHPAFV-PMERELPUSA-N
XLogP8.39
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol?
The IUPAC name of 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol (CID 67869728) is 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol.
What is the SMILES notation for 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol?
The canonical SMILES for 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol is CCCCCCCCCCCCCCCc1cc(OC[C@H](COCCCCCCCO)Oc2cc(C)on2)no1.
What is the InChIKey of 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol?
The InChIKey is GHCCGCKJVHPAFV-PMERELPUSA-N. The full InChI is InChI=1S/C32H56N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-29-25-31(33-40-29)37-27-30(38-32-24-28(2)39-34-32)26-36-23-20-17-14-16-19-22-35/h24-25,30,35H,3-23,26-27H2,1-2H3/t30-/m0/s1.
What are the key properties of 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol?
7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol has a molecular weight of 564.81 g/mol, XLogP of 8.39, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]heptan-1-ol is sourced from PubChem (CID 67869728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).