[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate

C24H50O6 — CID 86620073

IUPAC[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](O)[C@H](O)CO.O
InChIInChI=1S/C24H48O5.H2O/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-24(28)29-17-23(27)22(26)16-25;/h18-23,25-27H,6-17H2,1-5H3;1H2/t19?,20?,21?,22-,23+;/m1./s1
InChIKeyLOUSBUGMPDKKHW-GURDZIKKSA-N
MW434.66 g/mol
LogP3.88
Rot. Bonds18

About [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate

[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate (PubChem CID 86620073) has the molecular formula C24H50O6 and a molecular weight of 434.66 g/mol. Its IUPAC name is [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate.

Molecular Properties

Compound Name[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
PubChem CID86620073
Molecular FormulaC24H50O6
Molecular Weight434.66 g/mol
Exact Mass434.36
IUPAC Name[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](O)[C@H](O)CO.O
InChIInChI=1S/C24H48O5.H2O/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-24(28)29-17-23(27)22(26)16-25;/h18-23,25-27H,6-17H2,1-5H3;1H2/t19?,20?,21?,22-,23+;/m1./s1
InChIKeyLOUSBUGMPDKKHW-GURDZIKKSA-N
XLogP3.88
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
1,3,4-trihydroxybutan-2-yl 5,9,13,17-tetramethyloctadecanoate
CID 175351730
[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate
CID 87542609
3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
CID 175237310
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
CID 175807272
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
3,7-dimethyloctan-1-ol
CID 7792
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate?
The IUPAC name of [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate (CID 86620073) is [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate.
What is the SMILES notation for [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate?
The canonical SMILES for [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](O)[C@H](O)CO.O.
What is the InChIKey of [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate?
The InChIKey is LOUSBUGMPDKKHW-GURDZIKKSA-N. The full InChI is InChI=1S/C24H48O5.H2O/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-24(28)29-17-23(27)22(26)16-25;/h18-23,25-27H,6-17H2,1-5H3;1H2/t19?,20?,21?,22-,23+;/m1./s1.
What are the key properties of [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate?
[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate has a molecular weight of 434.66 g/mol, XLogP of 3.88, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate is sourced from PubChem (CID 86620073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).