(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one

C8H14O4 — CID 89372150

IUPAC(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one
SMILESCO[C@]1(C)CC(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C8H14O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5,7,10H,4H2,1-3H3/t5-,7-,8+/m0/s1
InChIKeyRRPXHXXCMGKJJR-APQOSEDMSA-N
MW174.20 g/mol
LogP0.09
Rot. Bonds1

About (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one

(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one (PubChem CID 89372150) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one
PubChem CID89372150
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one
SMILESCO[C@]1(C)CC(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C8H14O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5,7,10H,4H2,1-3H3/t5-,7-,8+/m0/s1
InChIKeyRRPXHXXCMGKJJR-APQOSEDMSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one?
The IUPAC name of (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one (CID 89372150) is (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one.
What is the SMILES notation for (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one?
The canonical SMILES for (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one is CO[C@]1(C)CC(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one?
The InChIKey is RRPXHXXCMGKJJR-APQOSEDMSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5,7,10H,4H2,1-3H3/t5-,7-,8+/m0/s1.
What are the key properties of (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one?
(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one is sourced from PubChem (CID 89372150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).