dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate

C48H36O12 — CID 139091149

IUPACdinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
SMILESO=C(Oc1ccc2ccccc2c1)[C@H](O)[C@@H](O)C(=O)Oc1ccc2ccccc2c1.O=C(Oc1ccc2ccccc2c1)[C@H](O)[C@@H](O)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/2C24H18O6/c2*25-21(23(27)29-19-11-9-15-5-1-3-7-17(15)13-19)22(26)24(28)30-20-12-10-16-6-2-4-8-18(16)14-20/h2*1-14,21-22,25-26H/t2*21-,22-/m11/s1
InChIKeyRKDORAGEDZFKSI-WPBPUIOYSA-N
MW804.80 g/mol
LogP6.45
Rot. Bonds10

About dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate

dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 139091149) has the molecular formula C48H36O12 and a molecular weight of 804.80 g/mol. Its IUPAC name is dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
PubChem CID139091149
Molecular FormulaC48H36O12
Molecular Weight804.80 g/mol
Exact Mass804.22
IUPAC Namedinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
SMILESO=C(Oc1ccc2ccccc2c1)[C@H](O)[C@@H](O)C(=O)Oc1ccc2ccccc2c1.O=C(Oc1ccc2ccccc2c1)[C@H](O)[C@@H](O)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/2C24H18O6/c2*25-21(23(27)29-19-11-9-15-5-1-3-7-17(15)13-19)22(26)24(28)30-20-12-10-16-6-2-4-8-18(16)14-20/h2*1-14,21-22,25-26H/t2*21-,22-/m11/s1
InChIKeyRKDORAGEDZFKSI-WPBPUIOYSA-N
XLogP6.45
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.80
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dinaphthalen-2-yl (2S)-2-hydroxybutanedioate
CID 101049041
naphthalen-2-yl 2-(4-methoxyphenoxy)propanoate
CID 18837899
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
naphthalen-2-yl 3-aminopropanoate
CID 82113672
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
CID 66768995
naphthalen-2-yl trichloromethyl carbonate
CID 141321648
anthracen-2-yl carbonochloridate
CID 88694381
[4-(aminomethyl)phenyl] naphthalen-2-yl carbonate
CID 86295383
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
2-naphthalen-2-ylperoxynaphthalene;bis(propan-2-ol);titanium
CID 87580087
2-naphthalen-2-yloxypropane-1,1-diol
CID 91391237

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate (CID 139091149) is dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate is O=C(Oc1ccc2ccccc2c1)[C@H](O)[C@@H](O)C(=O)Oc1ccc2ccccc2c1.O=C(Oc1ccc2ccccc2c1)[C@H](O)[C@@H](O)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is RKDORAGEDZFKSI-WPBPUIOYSA-N. The full InChI is InChI=1S/2C24H18O6/c2*25-21(23(27)29-19-11-9-15-5-1-3-7-17(15)13-19)22(26)24(28)30-20-12-10-16-6-2-4-8-18(16)14-20/h2*1-14,21-22,25-26H/t2*21-,22-/m11/s1.
What are the key properties of dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 804.80 g/mol, XLogP of 6.45, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 139091149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).