[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate

C10H14O6 — CID 102286991

IUPAC[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H](OC(C)=O)C(=O)O1
InChIInChI=1S/C10H14O6/c1-6(11)14-5-8-3-4-9(10(13)16-8)15-7(2)12/h8-9H,3-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyDGZJQWDUWXDBJX-RKDXNWHRSA-N
MW230.22 g/mol
LogP0.19
Rot. Bonds3

About [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate

[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate (PubChem CID 102286991) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
PubChem CID102286991
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H](OC(C)=O)C(=O)O1
InChIInChI=1S/C10H14O6/c1-6(11)14-5-8-3-4-9(10(13)16-8)15-7(2)12/h8-9H,3-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyDGZJQWDUWXDBJX-RKDXNWHRSA-N
XLogP0.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
CID 10856544
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
(2-oxooxolan-3-yl)methyl acetate
CID 12039852
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid
CID 142342506
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
CID 14704480
[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 139069127
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate (CID 102286991) is [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@@H](OC(C)=O)C(=O)O1.
What is the InChIKey of [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate?
The InChIKey is DGZJQWDUWXDBJX-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H14O6/c1-6(11)14-5-8-3-4-9(10(13)16-8)15-7(2)12/h8-9H,3-5H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate?
[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate has a molecular weight of 230.22 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 102286991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).