(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid

C58H106O12 — CID 101204568

IUPAC(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
SMILESCCCCCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCC)C(=O)O)[C@H](OC(=O)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C58H106O12/c1-5-9-13-17-21-25-29-33-37-41-45-49(59)67-53(55(57(63)64)69-51(61)47-43-39-35-31-27-23-19-15-11-7-3)54(68-50(60)46-42-38-34-30-26-22-18-14-10-6-2)56(58(65)66)70-52(62)48-44-40-36-32-28-24-20-16-12-8-4/h53-56H,5-48H2,1-4H3,(H,63,64)(H,65,66)/t53-,54+,55+,56-
InChIKeyKQYPVDFLAZDTTA-ZOPUFFAISA-N
MW995.47 g/mol
LogP16.05
Rot. Bonds53

About (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid

(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid (PubChem CID 101204568) has the molecular formula C58H106O12 and a molecular weight of 995.47 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
PubChem CID101204568
Molecular FormulaC58H106O12
Molecular Weight995.47 g/mol
Exact Mass994.77
IUPAC Name(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
SMILESCCCCCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCC)C(=O)O)[C@H](OC(=O)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C58H106O12/c1-5-9-13-17-21-25-29-33-37-41-45-49(59)67-53(55(57(63)64)69-51(61)47-43-39-35-31-27-23-19-15-11-7-3)54(68-50(60)46-42-38-34-30-26-22-18-14-10-6-2)56(58(65)66)70-52(62)48-44-40-36-32-28-24-20-16-12-8-4/h53-56H,5-48H2,1-4H3,(H,63,64)(H,65,66)/t53-,54+,55+,56-
InChIKeyKQYPVDFLAZDTTA-ZOPUFFAISA-N
XLogP16.05
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.47
LogP ≤ 516.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
CID 171337467
4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid
CID 155978770
2,4-dimethylpentan-3-yl decanoate
CID 58052157
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
CID 172683559
CID 172683559
Sodium stearoyllactate
CID 87913841
2-pentacosanoyloxybutanoic acid
CID 138267114
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid (CID 101204568) is (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid is CCCCCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCC)C(=O)O)[C@H](OC(=O)CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid?
The InChIKey is KQYPVDFLAZDTTA-ZOPUFFAISA-N. The full InChI is InChI=1S/C58H106O12/c1-5-9-13-17-21-25-29-33-37-41-45-49(59)67-53(55(57(63)64)69-51(61)47-43-39-35-31-27-23-19-15-11-7-3)54(68-50(60)46-42-38-34-30-26-22-18-14-10-6-2)56(58(65)66)70-52(62)48-44-40-36-32-28-24-20-16-12-8-4/h53-56H,5-48H2,1-4H3,(H,63,64)(H,65,66)/t53-,54+,55+,56-.
What are the key properties of (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid?
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid has a molecular weight of 995.47 g/mol, XLogP of 16.05, 53 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid is sourced from PubChem (CID 101204568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).