tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate

C10H18O7 — CID 22857912

IUPACtert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-9(2,3)17-8(14)10(15)6(12)5(4-11)16-7(10)13/h5-7,11-13,15H,4H2,1-3H3/t5-,6+,7?,10-/m1/s1
InChIKeyAVZWJKUXEZFNAL-VTUMKUEMSA-N
MW250.25 g/mol
LogP-1.87
Rot. Bonds2

About tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate

tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate (PubChem CID 22857912) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate
PubChem CID22857912
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Nametert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-9(2,3)17-8(14)10(15)6(12)5(4-11)16-7(10)13/h5-7,11-13,15H,4H2,1-3H3/t5-,6+,7?,10-/m1/s1
InChIKeyAVZWJKUXEZFNAL-VTUMKUEMSA-N
XLogP-1.87
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate?
The IUPAC name of tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate (CID 22857912) is tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate is CC(C)(C)OC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H]1O.
What is the InChIKey of tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate?
The InChIKey is AVZWJKUXEZFNAL-VTUMKUEMSA-N. The full InChI is InChI=1S/C10H18O7/c1-9(2,3)17-8(14)10(15)6(12)5(4-11)16-7(10)13/h5-7,11-13,15H,4H2,1-3H3/t5-,6+,7?,10-/m1/s1.
What are the key properties of tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate?
tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of -1.87, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 22857912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).