[(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate

C15H22O7 — CID 90251032

IUPAC[(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O7/c1-5-6-13-15(21-11(4)18)14(20-10(3)17)7-12(22-13)8-19-9(2)16/h5,12-15H,1,6-8H2,2-4H3/t12-,13+,14-,15+/m0/s1
InChIKeyHKNSJFFJHCMHAV-LJISPDSOSA-N
MW314.33 g/mol
LogP1.15
Rot. Bonds6

About [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate

[(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate (PubChem CID 90251032) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
PubChem CID90251032
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O7/c1-5-6-13-15(21-11(4)18)14(20-10(3)17)7-12(22-13)8-19-9(2)16/h5,12-15H,1,6-8H2,2-4H3/t12-,13+,14-,15+/m0/s1
InChIKeyHKNSJFFJHCMHAV-LJISPDSOSA-N
XLogP1.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate (CID 90251032) is [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate is C=CC[C@H]1O[C@H](COC(C)=O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The InChIKey is HKNSJFFJHCMHAV-LJISPDSOSA-N. The full InChI is InChI=1S/C15H22O7/c1-5-6-13-15(21-11(4)18)14(20-10(3)17)7-12(22-13)8-19-9(2)16/h5,12-15H,1,6-8H2,2-4H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate?
[(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate has a molecular weight of 314.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 90251032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).