[(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate

C16H20O9 — CID 10641970

IUPAC[(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate
SMILESCC(=O)OC[C@]12O[C@H]1[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]3CO[C@H](O3)[C@@H]12
InChIInChI=1S/C16H20O9/c1-6(17)21-5-16-11-10(13(14(16)25-16)23-8(3)19)12(22-7(2)18)9-4-20-15(11)24-9/h9-15H,4-5H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyHZPUQYKLABRBKD-NZZARTGWSA-N
MW356.33 g/mol
LogP-0.45
Rot. Bonds4

About [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate

[(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate (PubChem CID 10641970) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate
PubChem CID10641970
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name[(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate
SMILESCC(=O)OC[C@]12O[C@H]1[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]3CO[C@H](O3)[C@@H]12
InChIInChI=1S/C16H20O9/c1-6(17)21-5-16-11-10(13(14(16)25-16)23-8(3)19)12(22-7(2)18)9-4-20-15(11)24-9/h9-15H,4-5H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyHZPUQYKLABRBKD-NZZARTGWSA-N
XLogP-0.45
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate
CID 10561899
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
CID 171991255
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 13021233
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]oxan-2-yl]methyl acetate
CID 98453380
[3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate
CID 162941650
[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate
CID 14158143
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(1R,3S,4R,5S,8S)-3,4-dimethoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 23263546
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate?
The IUPAC name of [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate (CID 10641970) is [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate?
The canonical SMILES for [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate is CC(=O)OC[C@]12O[C@H]1[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]3CO[C@H](O3)[C@@H]12.
What is the InChIKey of [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate?
The InChIKey is HZPUQYKLABRBKD-NZZARTGWSA-N. The full InChI is InChI=1S/C16H20O9/c1-6(17)21-5-16-11-10(13(14(16)25-16)23-8(3)19)12(22-7(2)18)9-4-20-15(11)24-9/h9-15H,4-5H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate?
[(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate has a molecular weight of 356.33 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,6R,7S,8S,9R)-6,8-diacetyloxy-4,11,12-trioxatetracyclo[7.2.1.02,7.03,5]dodecan-3-yl]methyl acetate is sourced from PubChem (CID 10641970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).