(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid

C42H62O8 — CID 139659018

IUPAC(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCC[C@H](Cc1ccccc1)C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)[C@H](CCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C42H62O8/c1-3-5-7-9-11-13-15-23-29-35(31-33-25-19-17-20-26-33)37(43)41(49,39(45)46)42(50,40(47)48)38(44)36(32-34-27-21-18-22-28-34)30-24-16-14-12-10-8-6-4-2/h17-22,25-28,35-36,49-50H,3-16,23-24,29-32H2,1-2H3,(H,45,46)(H,47,48)/t35-,36-,41-,42-/m1/s1
InChIKeyIJCJWLUHZBPIRO-BELZKUCLSA-N
MW694.95 g/mol
LogP8.54
Rot. Bonds29

About (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid

(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid (PubChem CID 139659018) has the molecular formula C42H62O8 and a molecular weight of 694.95 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
PubChem CID139659018
Molecular FormulaC42H62O8
Molecular Weight694.95 g/mol
Exact Mass694.44
IUPAC Name(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCC[C@H](Cc1ccccc1)C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)[C@H](CCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C42H62O8/c1-3-5-7-9-11-13-15-23-29-35(31-33-25-19-17-20-26-33)37(43)41(49,39(45)46)42(50,40(47)48)38(44)36(32-34-27-21-18-22-28-34)30-24-16-14-12-10-8-6-4-2/h17-22,25-28,35-36,49-50H,3-16,23-24,29-32H2,1-2H3,(H,45,46)(H,47,48)/t35-,36-,41-,42-/m1/s1
InChIKeyIJCJWLUHZBPIRO-BELZKUCLSA-N
XLogP8.54
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyldodecanoic acid
CID 14250629
2-benzyl-4-hexyl-4-methyldodecanoic acid
CID 150055079
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-methylpropyl 2-benzylicosanoate
CID 70480410
2-methyldecyl 2-benzyloctanoate
CID 138503923
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
benzyl 2-decyldodecanoate
CID 129279401
2-pentyl-1-phenylheptan-1-one
CID 67882345
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine
CID 175229731
2-benzyltetradecylbenzene
CID 22920205

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid (CID 139659018) is (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid is CCCCCCCCCC[C@H](Cc1ccccc1)C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)[C@H](CCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid?
The InChIKey is IJCJWLUHZBPIRO-BELZKUCLSA-N. The full InChI is InChI=1S/C42H62O8/c1-3-5-7-9-11-13-15-23-29-35(31-33-25-19-17-20-26-33)37(43)41(49,39(45)46)42(50,40(47)48)38(44)36(32-34-27-21-18-22-28-34)30-24-16-14-12-10-8-6-4-2/h17-22,25-28,35-36,49-50H,3-16,23-24,29-32H2,1-2H3,(H,45,46)(H,47,48)/t35-,36-,41-,42-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid?
(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid has a molecular weight of 694.95 g/mol, XLogP of 8.54, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 139659018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).