[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate

C9H14O5 — CID 15150150

IUPAC[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)CC[C@@]1(C)O
InChIInChI=1S/C9H14O5/c1-6(10)13-5-7-9(2,12)4-3-8(11)14-7/h7,12H,3-5H2,1-2H3/t7-,9+/m0/s1
InChIKeyVCRMLYUUDCIERX-IONNQARKSA-N
MW202.21 g/mol
LogP0.01
Rot. Bonds2

About [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate

[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate (PubChem CID 15150150) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate
PubChem CID15150150
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)CC[C@@]1(C)O
InChIInChI=1S/C9H14O5/c1-6(10)13-5-7-9(2,12)4-3-8(11)14-7/h7,12H,3-5H2,1-2H3/t7-,9+/m0/s1
InChIKeyVCRMLYUUDCIERX-IONNQARKSA-N
XLogP0.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate (CID 15150150) is [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(=O)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate?
The InChIKey is VCRMLYUUDCIERX-IONNQARKSA-N. The full InChI is InChI=1S/C9H14O5/c1-6(10)13-5-7-9(2,12)4-3-8(11)14-7/h7,12H,3-5H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate?
[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate has a molecular weight of 202.21 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 15150150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).