[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate

C14H18O9 — CID 134969626

IUPAC[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@@H](O2)[C@H]1[C@H](C)OC(C)=O
InChIInChI=1S/C14H18O9/c1-5(19-6(2)15)9-10-12(21-8(4)17)13(18)23-14(22-10)11(9)20-7(3)16/h5,9-12,14H,1-4H3/t5-,9+,10-,11-,12-,14-/m0/s1
InChIKeyYAYYPIRBMQLYAT-COCWMLQPSA-N
MW330.29 g/mol
LogP-0.30
Rot. Bonds4

About [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate

[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate (PubChem CID 134969626) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate
PubChem CID134969626
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@@H](O2)[C@H]1[C@H](C)OC(C)=O
InChIInChI=1S/C14H18O9/c1-5(19-6(2)15)9-10-12(21-8(4)17)13(18)23-14(22-10)11(9)20-7(3)16/h5,9-12,14H,1-4H3/t5-,9+,10-,11-,12-,14-/m0/s1
InChIKeyYAYYPIRBMQLYAT-COCWMLQPSA-N
XLogP-0.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate with MolForge

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Related Compounds

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Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid
CID 71752850
methyl (3aR,5S,6R,7S,7aR)-6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 9975876
[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 11738171
methyl (3S,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
CID 67518558
methyl (2S,3S,4S,5R)-3,4,5,6-tetrakis[(2-deuterioacetyl)oxy]oxane-2-carboxylate
CID 129749429

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate?
The IUPAC name of [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate (CID 134969626) is [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate is CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@@H](O2)[C@H]1[C@H](C)OC(C)=O.
What is the InChIKey of [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate?
The InChIKey is YAYYPIRBMQLYAT-COCWMLQPSA-N. The full InChI is InChI=1S/C14H18O9/c1-5(19-6(2)15)9-10-12(21-8(4)17)13(18)23-14(22-10)11(9)20-7(3)16/h5,9-12,14H,1-4H3/t5-,9+,10-,11-,12-,14-/m0/s1.
What are the key properties of [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate?
[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate has a molecular weight of 330.29 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate is sourced from PubChem (CID 134969626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).