[(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate

C10H16O5 — CID 134600200

IUPAC[(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@@H](CO)OC(=O)[C@H]1C
InChIInChI=1S/C10H16O5/c1-5-8(4-11)15-10(13)6(2)9(5)14-7(3)12/h5-6,8-9,11H,4H2,1-3H3/t5-,6-,8+,9-/m0/s1
InChIKeyJPSGOTIBBUDSMQ-ITFKJWCVSA-N
MW216.23 g/mol
LogP0.11
Rot. Bonds2

About [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate

[(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate (PubChem CID 134600200) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate
PubChem CID134600200
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@@H](CO)OC(=O)[C@H]1C
InChIInChI=1S/C10H16O5/c1-5-8(4-11)15-10(13)6(2)9(5)14-7(3)12/h5-6,8-9,11H,4H2,1-3H3/t5-,6-,8+,9-/m0/s1
InChIKeyJPSGOTIBBUDSMQ-ITFKJWCVSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate (CID 134600200) is [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate is CC(=O)O[C@H]1[C@@H](C)[C@@H](CO)OC(=O)[C@H]1C.
What is the InChIKey of [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The InChIKey is JPSGOTIBBUDSMQ-ITFKJWCVSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-8(4-11)15-10(13)6(2)9(5)14-7(3)12/h5-6,8-9,11H,4H2,1-3H3/t5-,6-,8+,9-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate?
[(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate has a molecular weight of 216.23 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyl-6-oxooxan-4-yl] acetate is sourced from PubChem (CID 134600200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).