(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid

C34H62O13 — CID 46927640

IUPAC(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
SMILESCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCC)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H62O13/c1-3-5-7-9-11-13-15-17-19-21-27(38)46-31(33(42)43)32(34(44)45-24-26(37)30(41)29(40)25(36)23-35)47-28(39)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32,35-37,40-41H,3-24H2,1-2H3,(H,42,43)/t25-,26+,29-,30-,31-,32-/m1/s1
InChIKeyYOHVSAAWEXXRCQ-ULTUSTFZSA-N
MW678.86 g/mol
LogP3.72
Rot. Bonds31

About (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid

(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid (PubChem CID 46927640) has the molecular formula C34H62O13 and a molecular weight of 678.86 g/mol. Its IUPAC name is (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
PubChem CID46927640
Molecular FormulaC34H62O13
Molecular Weight678.86 g/mol
Exact Mass678.42
IUPAC Name(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
SMILESCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCC)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H62O13/c1-3-5-7-9-11-13-15-17-19-21-27(38)46-31(33(42)43)32(34(44)45-24-26(37)30(41)29(40)25(36)23-35)47-28(39)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32,35-37,40-41H,3-24H2,1-2H3,(H,42,43)/t25-,26+,29-,30-,31-,32-/m1/s1
InChIKeyYOHVSAAWEXXRCQ-ULTUSTFZSA-N
XLogP3.72
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid with MolForge

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid
CID 131964036
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
The IUPAC name of (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid (CID 46927640) is (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid.
What is the SMILES notation for (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
The canonical SMILES for (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid is CCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCC)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
The InChIKey is YOHVSAAWEXXRCQ-ULTUSTFZSA-N. The full InChI is InChI=1S/C34H62O13/c1-3-5-7-9-11-13-15-17-19-21-27(38)46-31(33(42)43)32(34(44)45-24-26(37)30(41)29(40)25(36)23-35)47-28(39)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32,35-37,40-41H,3-24H2,1-2H3,(H,42,43)/t25-,26+,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid?
(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid has a molecular weight of 678.86 g/mol, XLogP of 3.72, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid is sourced from PubChem (CID 46927640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).