[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate

C26H52O5 — CID 87542609

IUPAC[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)O[C@@H](CO)[C@H](O)CO
InChIInChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-25(19-28)24(29)18-27/h20-25,27-29H,6-19H2,1-5H3/t21?,22?,23?,24-,25+/m1/s1
InChIKeyXBDLDWGMVFNGAF-CTJGMNNWSA-N
MW444.70 g/mol
LogP5.49
Rot. Bonds20

About [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate

[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate (PubChem CID 87542609) has the molecular formula C26H52O5 and a molecular weight of 444.70 g/mol. Its IUPAC name is [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate.

Molecular Properties

Compound Name[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate
PubChem CID87542609
Molecular FormulaC26H52O5
Molecular Weight444.70 g/mol
Exact Mass444.38
IUPAC Name[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)O[C@@H](CO)[C@H](O)CO
InChIInChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-25(19-28)24(29)18-27/h20-25,27-29H,6-19H2,1-5H3/t21?,22?,23?,24-,25+/m1/s1
InChIKeyXBDLDWGMVFNGAF-CTJGMNNWSA-N
XLogP5.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,4-trihydroxybutan-2-yl 5,9,13,17-tetramethyloctadecanoate
CID 175351730
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate
CID 87655343
(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
[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
CID 86620073
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
1,3-dihydroxypropan-2-yl 6-methylheptanoate
CID 175452103
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
propan-2-yl 6-methylheptanoate
CID 23338189

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate?
The IUPAC name of [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate (CID 87542609) is [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate.
What is the SMILES notation for [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate?
The canonical SMILES for [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate is CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)O[C@@H](CO)[C@H](O)CO.
What is the InChIKey of [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate?
The InChIKey is XBDLDWGMVFNGAF-CTJGMNNWSA-N. The full InChI is InChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-25(19-28)24(29)18-27/h20-25,27-29H,6-19H2,1-5H3/t21?,22?,23?,24-,25+/m1/s1.
What are the key properties of [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate?
[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate has a molecular weight of 444.70 g/mol, XLogP of 5.49, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate is sourced from PubChem (CID 87542609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).