(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one

C26H50O6 — CID 89051911

IUPAC(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
SMILESC/C(=C\COCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H50O6/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-32-18-24(29)26(31)25(30)23(28)17-27/h15,19-21,23,25-28,30-31H,6-14,16-18H2,1-5H3/b22-15+/t20?,21?,23-,25+,26+/m1/s1
InChIKeyOSBJEHJLJMUIMD-MNUVPLLLSA-N
MW458.68 g/mol
LogP4.03
Rot. Bonds20

About (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one

(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one (PubChem CID 89051911) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
PubChem CID89051911
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
SMILESC/C(=C\COCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H50O6/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-32-18-24(29)26(31)25(30)23(28)17-27/h15,19-21,23,25-28,30-31H,6-14,16-18H2,1-5H3/b22-15+/t20?,21?,23-,25+,26+/m1/s1
InChIKeyOSBJEHJLJMUIMD-MNUVPLLLSA-N
XLogP4.03
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.03
H-Bond Donors ≤ 54
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

[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
CID 175807272
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
CID 154116695
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one?
The IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one (CID 89051911) is (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one.
What is the SMILES notation for (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one?
The canonical SMILES for (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one is C/C(=C\COCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one?
The InChIKey is OSBJEHJLJMUIMD-MNUVPLLLSA-N. The full InChI is InChI=1S/C26H50O6/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-32-18-24(29)26(31)25(30)23(28)17-27/h15,19-21,23,25-28,30-31H,6-14,16-18H2,1-5H3/b22-15+/t20?,21?,23-,25+,26+/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one?
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one has a molecular weight of 458.68 g/mol, XLogP of 4.03, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one is sourced from PubChem (CID 89051911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).