heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate

C35H70F3O7+ — CID 145097695

IUPACheptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CC(C)C.CCCCCCCCCCCCCCCCC[OH+]CCCCOC1OC(CO)CC(O)[C@H]1C
InChIInChI=1S/C28H56O5.C4H10.C3H3F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-21-18-19-22-32-28-25(2)27(30)23-26(24-29)33-28;1-4(2)3;1-2(7)8-3(4,5)6/h25-30H,3-24H2,1-2H3;4H,1-3H3;1H3/p+1/t25-,26?,27?,28?;;/m1../s1
InChIKeyRCIPKHIZUHOPBB-DJQAAYCYSA-O
MW659.93 g/mol
LogP9.02
Rot. Bonds23

About heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate

heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate (PubChem CID 145097695) has the molecular formula C35H70F3O7+ and a molecular weight of 659.93 g/mol. Its IUPAC name is heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate.

Molecular Properties

Compound Nameheptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate
PubChem CID145097695
Molecular FormulaC35H70F3O7+
Molecular Weight659.93 g/mol
Exact Mass659.51
IUPAC Nameheptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CC(C)C.CCCCCCCCCCCCCCCCC[OH+]CCCCOC1OC(CO)CC(O)[C@H]1C
InChIInChI=1S/C28H56O5.C4H10.C3H3F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-21-18-19-22-32-28-25(2)27(30)23-26(24-29)33-28;1-4(2)3;1-2(7)8-3(4,5)6/h25-30H,3-24H2,1-2H3;4H,1-3H3;1H3/p+1/t25-,26?,27?,28?;;/m1../s1
InChIKeyRCIPKHIZUHOPBB-DJQAAYCYSA-O
XLogP9.02
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.93
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-2-pentoxyoxane-3,4-diol
CID 91600064
7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
CID 177248438
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
(2S,6R)-2-(hydroxymethyl)-6-pentoxyoxan-4-ol
CID 146246874
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959

Frequently Asked Questions

What is the IUPAC name of heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate?
The IUPAC name of heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate (CID 145097695) is heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate.
What is the SMILES notation for heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate?
The canonical SMILES for heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate is CC(=O)OC(F)(F)F.CC(C)C.CCCCCCCCCCCCCCCCC[OH+]CCCCOC1OC(CO)CC(O)[C@H]1C.
What is the InChIKey of heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate?
The InChIKey is RCIPKHIZUHOPBB-DJQAAYCYSA-O. The full InChI is InChI=1S/C28H56O5.C4H10.C3H3F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-21-18-19-22-32-28-25(2)27(30)23-26(24-29)33-28;1-4(2)3;1-2(7)8-3(4,5)6/h25-30H,3-24H2,1-2H3;4H,1-3H3;1H3/p+1/t25-,26?,27?,28?;;/m1../s1.
What are the key properties of heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate?
heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate has a molecular weight of 659.93 g/mol, XLogP of 9.02, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate is sourced from PubChem (CID 145097695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).