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

C54H98O12 — CID 102429529

IUPAC(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
SMILESCCCCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)C(=O)O)[C@@H](OC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C54H98O12/c1-5-9-13-17-21-25-29-33-37-41-45(55)63-49(51(53(59)60)65-47(57)43-39-35-31-27-23-19-15-11-7-3)50(64-46(56)42-38-34-30-26-22-18-14-10-6-2)52(54(61)62)66-48(58)44-40-36-32-28-24-20-16-12-8-4/h49-52H,5-44H2,1-4H3,(H,59,60)(H,61,62)/t49-,50+,51-,52+
InChIKeyGUYPGQWPZOURRL-QEZAZGETSA-N
MW939.37 g/mol
LogP14.49
Rot. Bonds49

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

(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid (PubChem CID 102429529) has the molecular formula C54H98O12 and a molecular weight of 939.37 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
PubChem CID102429529
Molecular FormulaC54H98O12
Molecular Weight939.37 g/mol
Exact Mass938.71
IUPAC Name(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
SMILESCCCCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)C(=O)O)[C@@H](OC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C54H98O12/c1-5-9-13-17-21-25-29-33-37-41-45(55)63-49(51(53(59)60)65-47(57)43-39-35-31-27-23-19-15-11-7-3)50(64-46(56)42-38-34-30-26-22-18-14-10-6-2)52(54(61)62)66-48(58)44-40-36-32-28-24-20-16-12-8-4/h49-52H,5-44H2,1-4H3,(H,59,60)(H,61,62)/t49-,50+,51-,52+
InChIKeyGUYPGQWPZOURRL-QEZAZGETSA-N
XLogP14.49
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.37
LogP ≤ 514.49
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

(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
(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
icosan-8-yl dodecanoate
CID 175390267
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid?
The IUPAC name of (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid (CID 102429529) is (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid.
What is the SMILES notation for (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid?
The canonical SMILES for (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid is CCCCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)C(=O)O)[C@@H](OC(=O)CCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid?
The InChIKey is GUYPGQWPZOURRL-QEZAZGETSA-N. The full InChI is InChI=1S/C54H98O12/c1-5-9-13-17-21-25-29-33-37-41-45(55)63-49(51(53(59)60)65-47(57)43-39-35-31-27-23-19-15-11-7-3)50(64-46(56)42-38-34-30-26-22-18-14-10-6-2)52(54(61)62)66-48(58)44-40-36-32-28-24-20-16-12-8-4/h49-52H,5-44H2,1-4H3,(H,59,60)(H,61,62)/t49-,50+,51-,52+.
What are the key properties of (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid?
(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid has a molecular weight of 939.37 g/mol, XLogP of 14.49, 49 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid is sourced from PubChem (CID 102429529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).