[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate

C23H36O11 — CID 10961971

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCC(=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H36O11/c1-6-7-8-9-10-18(28)11-12-29-23-22(33-17(5)27)21(32-16(4)26)20(31-15(3)25)19(34-23)13-30-14(2)24/h19-23H,6-13H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyOSZXKFMWSYVBOZ-XNBWIAOKSA-N
MW488.53 g/mol
LogP2.02
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate (PubChem CID 10961971) has the molecular formula C23H36O11 and a molecular weight of 488.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate
PubChem CID10961971
Molecular FormulaC23H36O11
Molecular Weight488.53 g/mol
Exact Mass488.23
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCC(=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H36O11/c1-6-7-8-9-10-18(28)11-12-29-23-22(33-17(5)27)21(32-16(4)26)20(31-15(3)25)19(34-23)13-30-14(2)24/h19-23H,6-13H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyOSZXKFMWSYVBOZ-XNBWIAOKSA-N
XLogP2.02
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate (CID 10961971) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate is CCCCCCC(=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate?
The InChIKey is OSZXKFMWSYVBOZ-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H36O11/c1-6-7-8-9-10-18(28)11-12-29-23-22(33-17(5)27)21(32-16(4)26)20(31-15(3)25)19(34-23)13-30-14(2)24/h19-23H,6-13H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate has a molecular weight of 488.53 g/mol, XLogP of 2.02, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxononoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10961971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).