tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate

C21H34O10 — CID 21308219

IUPACtritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)[C@](O)(C(=O)OC(C)(C)C)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C21H34O10/c1-18(2,3)29-15(24)12-13(16(25)30-19(4,5)6)28-11(10-22)14(23)21(12,27)17(26)31-20(7,8)9/h11,14,22-23,27H,10H2,1-9H3/t11-,14-,21-/m1/s1
InChIKeyJOYQLHYMZGLOOX-HQHPYACNSA-N
MW446.49 g/mol
LogP0.75
Rot. Bonds4

About tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate

tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate (PubChem CID 21308219) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate
PubChem CID21308219
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Nametritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)[C@](O)(C(=O)OC(C)(C)C)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C21H34O10/c1-18(2,3)29-15(24)12-13(16(25)30-19(4,5)6)28-11(10-22)14(23)21(12,27)17(26)31-20(7,8)9/h11,14,22-23,27H,10H2,1-9H3/t11-,14-,21-/m1/s1
InChIKeyJOYQLHYMZGLOOX-HQHPYACNSA-N
XLogP0.75
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate?
The IUPAC name of tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate (CID 21308219) is tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate.
What is the SMILES notation for tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate?
The canonical SMILES for tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)[C@](O)(C(=O)OC(C)(C)C)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate?
The InChIKey is JOYQLHYMZGLOOX-HQHPYACNSA-N. The full InChI is InChI=1S/C21H34O10/c1-18(2,3)29-15(24)12-13(16(25)30-19(4,5)6)28-11(10-22)14(23)21(12,27)17(26)31-20(7,8)9/h11,14,22-23,27H,10H2,1-9H3/t11-,14-,21-/m1/s1.
What are the key properties of tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate?
tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate has a molecular weight of 446.49 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4,5,6-tricarboxylate is sourced from PubChem (CID 21308219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).