[(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate

C14H20O7 — CID 11438035

IUPAC[(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@@H](O)C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O7/c1-8-6-11(17)4-5-12(20-9(2)15)13(21-10(3)16)7-14(18)19-8/h4-5,8,11-13,17H,6-7H2,1-3H3/b5-4+/t8-,11-,12+,13+/m1/s1
InChIKeyXNEZXKRBAUPSNJ-MLTVRYQVSA-N
MW300.31 g/mol
LogP0.49
Rot. Bonds2

About [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate

[(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate (PubChem CID 11438035) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate
PubChem CID11438035
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@@H](O)C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O7/c1-8-6-11(17)4-5-12(20-9(2)15)13(21-10(3)16)7-14(18)19-8/h4-5,8,11-13,17H,6-7H2,1-3H3/b5-4+/t8-,11-,12+,13+/m1/s1
InChIKeyXNEZXKRBAUPSNJ-MLTVRYQVSA-N
XLogP0.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-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

Izfxfvsoqmezkb-mnfmdyebsa-
CID 10751829
Npc186516
CID 6507065
Stagonolide B
CID 24770095
Stagonolide C
CID 24770096
(1R,2S,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 24770097
(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 25156436
Decarestrictine I
CID 10262130
Xhugxcvnagwncv-varvqhausa-
CID 11194986
Botryolides B
CID 24773313
8Alpha-Acetoxymultiplolide A
CID 24862056
7Alpha-Acetoxymultiplolide A
CID 24850147
Multiplolide A
CID 24879663

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
The IUPAC name of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate (CID 11438035) is [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate.
What is the SMILES notation for [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
The canonical SMILES for [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate is CC(=O)O[C@H]1/C=C/[C@@H](O)C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
The InChIKey is XNEZXKRBAUPSNJ-MLTVRYQVSA-N. The full InChI is InChI=1S/C14H20O7/c1-8-6-11(17)4-5-12(20-9(2)15)13(21-10(3)16)7-14(18)19-8/h4-5,8,11-13,17H,6-7H2,1-3H3/b5-4+/t8-,11-,12+,13+/m1/s1.
What are the key properties of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
[(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5E,7S,8S)-7-acetyloxy-4-hydroxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate is sourced from PubChem (CID 11438035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).