[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate

C17H24O10 — CID 101261914

IUPAC[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@]2(C)C[C@](OC(C)=O)(CO2)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O10/c1-9(18)22-6-13(24-10(2)19)14-15(25-11(3)20)17(26-12(4)21)7-16(5,27-14)23-8-17/h13-15H,6-8H2,1-5H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyQDOMLCVRKIFEDZ-NRKLIOEPSA-N
MW388.37 g/mol
LogP0.25
Rot. Bonds6

About [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate (PubChem CID 101261914) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
PubChem CID101261914
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@]2(C)C[C@](OC(C)=O)(CO2)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O10/c1-9(18)22-6-13(24-10(2)19)14-15(25-11(3)20)17(26-12(4)21)7-16(5,27-14)23-8-17/h13-15H,6-8H2,1-5H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyQDOMLCVRKIFEDZ-NRKLIOEPSA-N
XLogP0.25
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 538646

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate (CID 101261914) is [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@]2(C)C[C@](OC(C)=O)(CO2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate?
The InChIKey is QDOMLCVRKIFEDZ-NRKLIOEPSA-N. The full InChI is InChI=1S/C17H24O10/c1-9(18)22-6-13(24-10(2)19)14-15(25-11(3)20)17(26-12(4)21)7-16(5,27-14)23-8-17/h13-15H,6-8H2,1-5H3/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate has a molecular weight of 388.37 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate is sourced from PubChem (CID 101261914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).