(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol

C9H18O4 — CID 70507894

IUPAC(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
SMILESCC(C)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O4/c1-5(2)3-7-9(12)8(11)6(10)4-13-7/h5-12H,3-4H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKeyVNLUPMGYSXFMOO-XGEHTFHBSA-N
MW190.24 g/mol
LogP-0.49
Rot. Bonds2

About (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol (PubChem CID 70507894) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
PubChem CID70507894
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
SMILESCC(C)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O4/c1-5(2)3-7-9(12)8(11)6(10)4-13-7/h5-12H,3-4H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKeyVNLUPMGYSXFMOO-XGEHTFHBSA-N
XLogP-0.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
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,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol (CID 70507894) is (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol is CC(C)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol?
The InChIKey is VNLUPMGYSXFMOO-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H18O4/c1-5(2)3-7-9(12)8(11)6(10)4-13-7/h5-12H,3-4H2,1-2H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol has a molecular weight of 190.24 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol is sourced from PubChem (CID 70507894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).