(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one

C9H16O5 — CID 11973971

IUPAC(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)C(=O)C1(C)C
InChIInChI=1S/C9H16O5/c1-9(2)7(12)6(11)5(4-10)14-8(9)13-3/h5-6,8,10-11H,4H2,1-3H3/t5-,6-,8+/m1/s1
InChIKeyDFKHBZXOTAGYEE-JKMUOGBPSA-N
MW204.22 g/mol
LogP-0.69
Rot. Bonds2

About (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one

(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one (PubChem CID 11973971) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one.

Molecular Properties

Compound Name(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one
PubChem CID11973971
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)C(=O)C1(C)C
InChIInChI=1S/C9H16O5/c1-9(2)7(12)6(11)5(4-10)14-8(9)13-3/h5-6,8,10-11H,4H2,1-3H3/t5-,6-,8+/m1/s1
InChIKeyDFKHBZXOTAGYEE-JKMUOGBPSA-N
XLogP-0.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one?
The IUPAC name of (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one (CID 11973971) is (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one.
What is the SMILES notation for (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one?
The canonical SMILES for (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one is CO[C@H]1O[C@H](CO)[C@@H](O)C(=O)C1(C)C.
What is the InChIKey of (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one?
The InChIKey is DFKHBZXOTAGYEE-JKMUOGBPSA-N. The full InChI is InChI=1S/C9H16O5/c1-9(2)7(12)6(11)5(4-10)14-8(9)13-3/h5-6,8,10-11H,4H2,1-3H3/t5-,6-,8+/m1/s1.
What are the key properties of (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one?
(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one has a molecular weight of 204.22 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one is sourced from PubChem (CID 11973971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).