[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate

C12H18O7 — CID 163908102

IUPAC[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)OC1CO[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7/c1-6-11(18-8(3)14)12(19-9(4)15)10(5-16-6)17-7(2)13/h6,10-12H,5H2,1-4H3/t6-,10?,11+,12-/m0/s1
InChIKeyQPTFIDGGNPUDEM-KJRRXWJISA-N
MW274.27 g/mol
LogP0.20
Rot. Bonds3

About [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate

[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate (PubChem CID 163908102) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
PubChem CID163908102
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)OC1CO[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7/c1-6-11(18-8(3)14)12(19-9(4)15)10(5-16-6)17-7(2)13/h6,10-12H,5H2,1-4H3/t6-,10?,11+,12-/m0/s1
InChIKeyQPTFIDGGNPUDEM-KJRRXWJISA-N
XLogP0.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S)-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 101103796
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate (CID 163908102) is [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate is CC(=O)OC1CO[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate?
The InChIKey is QPTFIDGGNPUDEM-KJRRXWJISA-N. The full InChI is InChI=1S/C12H18O7/c1-6-11(18-8(3)14)12(19-9(4)15)10(5-16-6)17-7(2)13/h6,10-12H,5H2,1-4H3/t6-,10?,11+,12-/m0/s1.
What are the key properties of [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate?
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 163908102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).