(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one

C13H20O5 — CID 90305419

IUPAC(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
SMILESC[C@H]1[C@H](O)[C@@H](C)C(=O)O[C@H]1[C@@]1(C)C[C@@H](C)C(=O)O1
InChIInChI=1S/C13H20O5/c1-6-5-13(4,18-11(6)15)10-7(2)9(14)8(3)12(16)17-10/h6-10,14H,5H2,1-4H3/t6-,7+,8-,9+,10-,13-/m1/s1
InChIKeyJARSPBRLQQMOAD-BYPFGAHXSA-N
MW256.30 g/mol
LogP0.89
Rot. Bonds1

About (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one

(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one (PubChem CID 90305419) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
PubChem CID90305419
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
SMILESC[C@H]1[C@H](O)[C@@H](C)C(=O)O[C@H]1[C@@]1(C)C[C@@H](C)C(=O)O1
InChIInChI=1S/C13H20O5/c1-6-5-13(4,18-11(6)15)10-7(2)9(14)8(3)12(16)17-10/h6-10,14H,5H2,1-4H3/t6-,7+,8-,9+,10-,13-/m1/s1
InChIKeyJARSPBRLQQMOAD-BYPFGAHXSA-N
XLogP0.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one (CID 90305419) is (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one is C[C@H]1[C@H](O)[C@@H](C)C(=O)O[C@H]1[C@@]1(C)C[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The InChIKey is JARSPBRLQQMOAD-BYPFGAHXSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-5-13(4,18-11(6)15)10-7(2)9(14)8(3)12(16)17-10/h6-10,14H,5H2,1-4H3/t6-,7+,8-,9+,10-,13-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one has a molecular weight of 256.30 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 90305419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).