(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol

C23H46O6 — CID 89051859

IUPAC(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
SMILESC/C(=C\CCCOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H46O6/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-29-16-21(26)23(28)22(27)20(25)15-24/h10,17,19-28H,5-9,11-16H2,1-4H3/b18-10+/t19?,20-,21-,22-,23-/m1/s1
InChIKeyKQGNIWLURVKDBY-PSXIYPBUSA-N
MW418.62 g/mol
LogP2.80
Rot. Bonds18

About (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol (PubChem CID 89051859) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
PubChem CID89051859
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Name(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
SMILESC/C(=C\CCCOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H46O6/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-29-16-21(26)23(28)22(27)20(25)15-24/h10,17,19-28H,5-9,11-16H2,1-4H3/b18-10+/t19?,20-,21-,22-,23-/m1/s1
InChIKeyKQGNIWLURVKDBY-PSXIYPBUSA-N
XLogP2.80
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
CID 75995743
2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
CID 75995745
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88939217
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
CID 160640482
CID 160640482

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol (CID 89051859) is (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol is C/C(=C\CCCOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is KQGNIWLURVKDBY-PSXIYPBUSA-N. The full InChI is InChI=1S/C23H46O6/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-29-16-21(26)23(28)22(27)20(25)15-24/h10,17,19-28H,5-9,11-16H2,1-4H3/b18-10+/t19?,20-,21-,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 418.62 g/mol, XLogP of 2.80, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 89051859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).