[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate

C26H50O7 — CID 123691187

IUPAC[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
SMILESCC(=CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H50O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-24(30)33-17-23(29)26(32)25(31)22(28)16-27/h15,18-20,22-23,25-29,31-32H,6-14,16-17H2,1-5H3/t19?,20?,22-,23-,25-,26-/m0/s1
InChIKeyXSEQXFFCPOCVNE-WQCRKWPDSA-N
MW474.68 g/mol
LogP3.35
Rot. Bonds19

About [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate

[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate (PubChem CID 123691187) has the molecular formula C26H50O7 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
PubChem CID123691187
Molecular FormulaC26H50O7
Molecular Weight474.68 g/mol
Exact Mass474.36
IUPAC Name[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
SMILESCC(=CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H50O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-24(30)33-17-23(29)26(32)25(31)22(28)16-27/h15,18-20,22-23,25-29,31-32H,6-14,16-17H2,1-5H3/t19?,20?,22-,23-,25-,26-/m0/s1
InChIKeyXSEQXFFCPOCVNE-WQCRKWPDSA-N
XLogP3.35
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
[(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
(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174745007
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
CID 175415375
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
CID 175807272
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate?
The IUPAC name of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate (CID 123691187) is [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate?
The canonical SMILES for [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate is CC(=CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate?
The InChIKey is XSEQXFFCPOCVNE-WQCRKWPDSA-N. The full InChI is InChI=1S/C26H50O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-24(30)33-17-23(29)26(32)25(31)22(28)16-27/h15,18-20,22-23,25-29,31-32H,6-14,16-17H2,1-5H3/t19?,20?,22-,23-,25-,26-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate?
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate has a molecular weight of 474.68 g/mol, XLogP of 3.35, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate is sourced from PubChem (CID 123691187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).