[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate

C15H22O7 — CID 70451074

IUPAC[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate
SMILESC=C(C)[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H22O7/c1-7(2)12-8(3)13(19-9(4)16)14(20-10(5)17)15(22-12)21-11(6)18/h8,12-15H,1H2,2-6H3/t8-,12+,13-,14+,15?/m1/s1
InChIKeyFXOGRBYIGNDKRP-YWQFRQEXSA-N
MW314.33 g/mol
LogP1.35
Rot. Bonds4

About [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate

[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate (PubChem CID 70451074) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate
PubChem CID70451074
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate
SMILESC=C(C)[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H22O7/c1-7(2)12-8(3)13(19-9(4)16)14(20-10(5)17)15(22-12)21-11(6)18/h8,12-15H,1H2,2-6H3/t8-,12+,13-,14+,15?/m1/s1
InChIKeyFXOGRBYIGNDKRP-YWQFRQEXSA-N
XLogP1.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.35
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'}

Analyze [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate (CID 70451074) is [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate is C=C(C)[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate?
The InChIKey is FXOGRBYIGNDKRP-YWQFRQEXSA-N. The full InChI is InChI=1S/C15H22O7/c1-7(2)12-8(3)13(19-9(4)16)14(20-10(5)17)15(22-12)21-11(6)18/h8,12-15H,1H2,2-6H3/t8-,12+,13-,14+,15?/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate?
[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate has a molecular weight of 314.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate is sourced from PubChem (CID 70451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).