2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol

C42H73F3O7 — CID 164916217

IUPAC2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol
SMILESC=C(F)/C(F)=C\C=C\CCCCCCCCCC/C(F)=C\C(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H73F3O7/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-29-37(47)34(32-51-42-41(50)40(49)39(48)38(31-46)52-42)30-35(44)27-24-21-18-15-12-11-13-16-19-22-25-28-36(45)33(2)43/h22,25,28,30,34,37-42,46-50H,2-21,23-24,26-27,29,31-32H2,1H3/b25-22+,35-30+,36-28+
InChIKeyFDADHXZRXBYGSE-WLYXNCAYSA-N
MW747.03 g/mol
LogP9.91
Rot. Bonds33

About 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol (PubChem CID 164916217) has the molecular formula C42H73F3O7 and a molecular weight of 747.03 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol
PubChem CID164916217
Molecular FormulaC42H73F3O7
Molecular Weight747.03 g/mol
Exact Mass746.53
IUPAC Name2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol
SMILESC=C(F)/C(F)=C\C=C\CCCCCCCCCC/C(F)=C\C(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H73F3O7/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-29-37(47)34(32-51-42-41(50)40(49)39(48)38(31-46)52-42)30-35(44)27-24-21-18-15-12-11-13-16-19-22-25-28-36(45)33(2)43/h22,25,28,30,34,37-42,46-50H,2-21,23-24,26-27,29,31-32H2,1H3/b25-22+,35-30+,36-28+
InChIKeyFDADHXZRXBYGSE-WLYXNCAYSA-N
XLogP9.91
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol (CID 164916217) is 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol is C=C(F)/C(F)=C\C=C\CCCCCCCCCC/C(F)=C\C(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol?
The InChIKey is FDADHXZRXBYGSE-WLYXNCAYSA-N. The full InChI is InChI=1S/C42H73F3O7/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-29-37(47)34(32-51-42-41(50)40(49)39(48)38(31-46)52-42)30-35(44)27-24-21-18-15-12-11-13-16-19-22-25-28-36(45)33(2)43/h22,25,28,30,34,37-42,46-50H,2-21,23-24,26-27,29,31-32H2,1H3/b25-22+,35-30+,36-28+.
What are the key properties of 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol has a molecular weight of 747.03 g/mol, XLogP of 9.91, 33 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 164916217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).