[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate

C17H22O11 — CID 11811499

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O/C=C/C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O11/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13)23-7-5-6-18/h5-7,13-17H,8H2,1-4H3/b7-5+/t13-,14-,15+,16-,17-/m1/s1
InChIKeyRRJJVYGSKJJKRC-PCSDWWOLSA-N
MW402.35 g/mol
LogP-0.20
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11811499) has the molecular formula C17H22O11 and a molecular weight of 402.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate
PubChem CID11811499
Molecular FormulaC17H22O11
Molecular Weight402.35 g/mol
Exact Mass402.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O/C=C/C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O11/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13)23-7-5-6-18/h5-7,13-17H,8H2,1-4H3/b7-5+/t13-,14-,15+,16-,17-/m1/s1
InChIKeyRRJJVYGSKJJKRC-PCSDWWOLSA-N
XLogP-0.20
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate (CID 11811499) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O/C=C/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-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is RRJJVYGSKJJKRC-PCSDWWOLSA-N. The full InChI is InChI=1S/C17H22O11/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13)23-7-5-6-18/h5-7,13-17H,8H2,1-4H3/b7-5+/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 402.35 g/mol, XLogP of -0.20, 8 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-[(E)-3-oxoprop-1-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11811499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).