[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

C16H22O9 — CID 158389425

IUPAC[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
SMILESCC(=O)C[C@H]1[C@H]2OC[C@](COC(C)=O)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-8(17)5-12-13(23-10(3)19)14(24-11(4)20)16(6-21-9(2)18)7-22-15(12)25-16/h12-15H,5-7H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyYYNNNLAEXGIDIW-SUJAAXHWSA-N
MW358.34 g/mol
LogP0.13
Rot. Bonds6

About [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (PubChem CID 158389425) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
PubChem CID158389425
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
SMILESCC(=O)C[C@H]1[C@H]2OC[C@](COC(C)=O)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-8(17)5-12-13(23-10(3)19)14(24-11(4)20)16(6-21-9(2)18)7-22-15(12)25-16/h12-15H,5-7H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyYYNNNLAEXGIDIW-SUJAAXHWSA-N
XLogP0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 441108
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3-O-(alpha-L-oleandrosyl)erythronolide B
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3-O-Mycarosylerythronolide B
CID 156580401
4-[(1R,3R,6S,8R,9R)-9-methoxy-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-3-yl]-3-methylbutan-2-one
CID 138629180
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
(2Rs)-2-{(1r,4r,5s)-2,2-dimethoxy-7,8-dioxa-bicyclo[3.2.1]octan-4-yl}cyclohexan-1-one
CID 129756131

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (CID 158389425) is [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is CC(=O)C[C@H]1[C@H]2OC[C@](COC(C)=O)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
The InChIKey is YYNNNLAEXGIDIW-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H22O9/c1-8(17)5-12-13(23-10(3)19)14(24-11(4)20)16(6-21-9(2)18)7-22-15(12)25-16/h12-15H,5-7H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate has a molecular weight of 358.34 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is sourced from PubChem (CID 158389425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).