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

C9H18O4 — CID 58716395

IUPAC(2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)(C)[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C9H18O4/c1-9(2,3)8-7(12)6(11)5(4-10)13-8/h5-8,10-12H,4H2,1-3H3/t5-,6?,7+,8-/m1/s1
InChIKeyOHQHAHAUXHGSAD-SNYGBICDSA-N
MW190.24 g/mol
LogP-0.49
Rot. Bonds1

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

(2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 58716395) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID58716395
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)(C)[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C9H18O4/c1-9(2,3)8-7(12)6(11)5(4-10)13-8/h5-8,10-12H,4H2,1-3H3/t5-,6?,7+,8-/m1/s1
InChIKeyOHQHAHAUXHGSAD-SNYGBICDSA-N
XLogP-0.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 58716395) is (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)(C)[C@@H]1O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OHQHAHAUXHGSAD-SNYGBICDSA-N. The full InChI is InChI=1S/C9H18O4/c1-9(2,3)8-7(12)6(11)5(4-10)13-8/h5-8,10-12H,4H2,1-3H3/t5-,6?,7+,8-/m1/s1.
What are the key properties of (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 190.24 g/mol, XLogP of -0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-tert-butyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 58716395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).