(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol

C22H44O5 — CID 89051803

IUPAC(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
SMILESC/C(=C\CCCOC[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44O5/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-27-16-21(25)22(26)20(24)15-23/h10,17,19-26H,5-9,11-16H2,1-4H3/b18-10+/t19?,20-,21+,22+/m1/s1
InChIKeyWPIRKOQKBCHUPW-YIGFJLHJSA-N
MW388.59 g/mol
LogP3.44
Rot. Bonds17

About (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol

(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol (PubChem CID 89051803) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
PubChem CID89051803
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Name(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
SMILESC/C(=C\CCCOC[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44O5/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-27-16-21(25)22(26)20(24)15-23/h10,17,19-26H,5-9,11-16H2,1-4H3/b18-10+/t19?,20-,21+,22+/m1/s1
InChIKeyWPIRKOQKBCHUPW-YIGFJLHJSA-N
XLogP3.44
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
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
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,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
(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
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol (CID 89051803) is (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol is C/C(=C\CCCOC[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol?
The InChIKey is WPIRKOQKBCHUPW-YIGFJLHJSA-N. The full InChI is InChI=1S/C22H44O5/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-27-16-21(25)22(26)20(24)15-23/h10,17,19-26H,5-9,11-16H2,1-4H3/b18-10+/t19?,20-,21+,22+/m1/s1.
What are the key properties of (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol?
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol has a molecular weight of 388.59 g/mol, XLogP of 3.44, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 89051803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).