[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate

C13H20O8 — CID 45050652

IUPAC[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCOC1[C@H](OC(C)=O)C(C)O[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(17-5)12(20-8(3)15)13(18-6)21-9(4)16/h6,10-13H,1-5H3/t6?,10-,11?,12-,13-/m1/s1
InChIKeyPYFNMYOLTSCFQY-HPNBJANUSA-N
MW304.30 g/mol
LogP0.17
Rot. Bonds4

About [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate

[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 45050652) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
PubChem CID45050652
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCOC1[C@H](OC(C)=O)C(C)O[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(17-5)12(20-8(3)15)13(18-6)21-9(4)16/h6,10-13H,1-5H3/t6?,10-,11?,12-,13-/m1/s1
InChIKeyPYFNMYOLTSCFQY-HPNBJANUSA-N
XLogP0.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate (CID 45050652) is [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate is COC1[C@H](OC(C)=O)C(C)O[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is PYFNMYOLTSCFQY-HPNBJANUSA-N. The full InChI is InChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(17-5)12(20-8(3)15)13(18-6)21-9(4)16/h6,10-13H,1-5H3/t6?,10-,11?,12-,13-/m1/s1.
What are the key properties of [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 304.30 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 45050652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).