[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate

C35H62O6 — CID 162867645

IUPAC[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](OC)c1ccc(O)c(OC)c1
InChIInChI=1S/C35H62O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(38)41-29-32(37)35(40-3)30-26-27-31(36)33(28-30)39-2/h26-28,32,35-37H,4-25,29H2,1-3H3/t32-,35+/m0/s1
InChIKeyORCYUCVAHIHHDR-HJIQQCSTSA-N
MW578.88 g/mol
LogP9.59
Rot. Bonds28

About [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate

[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate (PubChem CID 162867645) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate
PubChem CID162867645
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](OC)c1ccc(O)c(OC)c1
InChIInChI=1S/C35H62O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(38)41-29-32(37)35(40-3)30-26-27-31(36)33(28-30)39-2/h26-28,32,35-37H,4-25,29H2,1-3H3/t32-,35+/m0/s1
InChIKeyORCYUCVAHIHHDR-HJIQQCSTSA-N
XLogP9.59
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CID 177399566
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 129308074
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate?
The IUPAC name of [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate (CID 162867645) is [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate.
What is the SMILES notation for [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate?
The canonical SMILES for [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](OC)c1ccc(O)c(OC)c1.
What is the InChIKey of [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate?
The InChIKey is ORCYUCVAHIHHDR-HJIQQCSTSA-N. The full InChI is InChI=1S/C35H62O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(38)41-29-32(37)35(40-3)30-26-27-31(36)33(28-30)39-2/h26-28,32,35-37H,4-25,29H2,1-3H3/t32-,35+/m0/s1.
What are the key properties of [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate?
[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate has a molecular weight of 578.88 g/mol, XLogP of 9.59, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate is sourced from PubChem (CID 162867645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).