(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid

C12H22O6 — CID 151227491

IUPAC(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O6/c1-9(2,3)11(17,7(13)14)12(18,8(15)16)10(4,5)6/h17-18H,1-6H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1
InChIKeyNNOOMJWLTGIZKY-RYUDHWBXSA-N
MW262.30 g/mol
LogP0.71
Rot. Bonds3

About (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid

(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid (PubChem CID 151227491) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid
PubChem CID151227491
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O6/c1-9(2,3)11(17,7(13)14)12(18,8(15)16)10(4,5)6/h17-18H,1-6H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1
InChIKeyNNOOMJWLTGIZKY-RYUDHWBXSA-N
XLogP0.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid (CID 151227491) is (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid is CC(C)(C)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid?
The InChIKey is NNOOMJWLTGIZKY-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22O6/c1-9(2,3)11(17,7(13)14)12(18,8(15)16)10(4,5)6/h17-18H,1-6H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid?
(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid has a molecular weight of 262.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 151227491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).