(4S,5R)-2-tert-butyloxane-3,4,5-triol

C9H18O4 — CID 118459215

IUPAC(4S,5R)-2-tert-butyloxane-3,4,5-triol
SMILESCC(C)(C)C1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H18O4/c1-9(2,3)8-7(12)6(11)5(10)4-13-8/h5-8,10-12H,4H2,1-3H3/t5-,6+,7?,8?/m1/s1
InChIKeyVDAXVKXRZWKZRE-NYOFMCRDSA-N
MW190.24 g/mol
LogP-0.49
Rot. Bonds

About (4S,5R)-2-tert-butyloxane-3,4,5-triol

(4S,5R)-2-tert-butyloxane-3,4,5-triol (PubChem CID 118459215) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (4S,5R)-2-tert-butyloxane-3,4,5-triol.

Molecular Properties

Compound Name(4S,5R)-2-tert-butyloxane-3,4,5-triol
PubChem CID118459215
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(4S,5R)-2-tert-butyloxane-3,4,5-triol
SMILESCC(C)(C)C1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H18O4/c1-9(2,3)8-7(12)6(11)5(10)4-13-8/h5-8,10-12H,4H2,1-3H3/t5-,6+,7?,8?/m1/s1
InChIKeyVDAXVKXRZWKZRE-NYOFMCRDSA-N
XLogP-0.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
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 (4S,5R)-2-tert-butyloxane-3,4,5-triol?
The IUPAC name of (4S,5R)-2-tert-butyloxane-3,4,5-triol (CID 118459215) is (4S,5R)-2-tert-butyloxane-3,4,5-triol.
What is the SMILES notation for (4S,5R)-2-tert-butyloxane-3,4,5-triol?
The canonical SMILES for (4S,5R)-2-tert-butyloxane-3,4,5-triol is CC(C)(C)C1OC[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (4S,5R)-2-tert-butyloxane-3,4,5-triol?
The InChIKey is VDAXVKXRZWKZRE-NYOFMCRDSA-N. The full InChI is InChI=1S/C9H18O4/c1-9(2,3)8-7(12)6(11)5(10)4-13-8/h5-8,10-12H,4H2,1-3H3/t5-,6+,7?,8?/m1/s1.
What are the key properties of (4S,5R)-2-tert-butyloxane-3,4,5-triol?
(4S,5R)-2-tert-butyloxane-3,4,5-triol has a molecular weight of 190.24 g/mol, XLogP of -0.49, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-tert-butyloxane-3,4,5-triol is sourced from PubChem (CID 118459215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).