[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate

C12H16O7 — CID 11311793

IUPAC[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate
SMILESC=C1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6-11(18-8(3)14)12(19-9(4)15)10(5-16-6)17-7(2)13/h10-12H,1,5H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyIEKNNNHNIHCSFG-IJLUTSLNSA-N
MW272.25 g/mol
LogP0.33
Rot. Bonds3

About [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate

[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate (PubChem CID 11311793) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate
PubChem CID11311793
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate
SMILESC=C1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6-11(18-8(3)14)12(19-9(4)15)10(5-16-6)17-7(2)13/h10-12H,1,5H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyIEKNNNHNIHCSFG-IJLUTSLNSA-N
XLogP0.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-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

Related Compounds

L-arabino-Hex-1-enitol, 1,5-anhydro-2,6-dideoxy-, diacetate
CID 2734733
Tri-O-acetyl-D-glucal
CID 688303
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
3,4,6-Tri-O-acetylglucal
CID 102891
1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate
CID 118189
(-)-Tetra-O-acetyl-2-hydroxyl-D-glucal
CID 581043
((2R,3R,4S)-3,4-Bis(acetyloxy)-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 102221012
2,3,4,6-Tetra-O-acetyl-2-hydroxy-D-glucal
CID 2734738
[(3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 68047430
[(2S,3S,4R)-4-acetyloxy-5-fluoro-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 134894196
[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 24802551
AC1Lele9
CID 688127

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate (CID 11311793) is [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate is C=C1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate?
The InChIKey is IEKNNNHNIHCSFG-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H16O7/c1-6-11(18-8(3)14)12(19-9(4)15)10(5-16-6)17-7(2)13/h10-12H,1,5H2,2-4H3/t10-,11-,12-/m1/s1.
What are the key properties of [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate?
[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate has a molecular weight of 272.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate is sourced from PubChem (CID 11311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).