[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate

C16H20O8 — CID 10545090

IUPAC[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OCC3=C[C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C16H20O8/c1-7(17)20-6-12-15(23-9(3)19)14-11(22-8(2)18)4-10-5-21-16(24-12)13(10)14/h4,11-16H,5-6H2,1-3H3/t11-,12+,13+,14-,15+,16-/m0/s1
InChIKeyWVIKHIAKIFZUKH-FBRBKTQXSA-N
MW340.33 g/mol
LogP0.34
Rot. Bonds4

About [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate

[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate (PubChem CID 10545090) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
PubChem CID10545090
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OCC3=C[C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C16H20O8/c1-7(17)20-6-12-15(23-9(3)19)14-11(22-8(2)18)4-10-5-21-16(24-12)13(10)14/h4,11-16H,5-6H2,1-3H3/t11-,12+,13+,14-,15+,16-/m0/s1
InChIKeyWVIKHIAKIFZUKH-FBRBKTQXSA-N
XLogP0.34
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-4,5-bis(2,2-dimethylpropanoyloxy)-2-ethyloxan-3-yl] 2,2-dimethylpropanoate
CID 46907546
[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10257978
[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate
CID 163071397
[(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11038858
[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
CID 135012828
[3,4,5-Triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate
CID 3699157
4-[7-Acetoxy-3a-(2-acetoxy-ethyl)-2,2-dimethyl-tetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
CID 5363915
(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
CID 10584482
[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
CID 10621703
[(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
CID 101002496
[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
CID 163102662
ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate
CID 67823219

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
The IUPAC name of [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate (CID 10545090) is [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate.
What is the SMILES notation for [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
The canonical SMILES for [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OCC3=C[C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)[C@@H]32.
What is the InChIKey of [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
The InChIKey is WVIKHIAKIFZUKH-FBRBKTQXSA-N. The full InChI is InChI=1S/C16H20O8/c1-7(17)20-6-12-15(23-9(3)19)14-11(22-8(2)18)4-10-5-21-16(24-12)13(10)14/h4,11-16H,5-6H2,1-3H3/t11-,12+,13+,14-,15+,16-/m0/s1.
What are the key properties of [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate has a molecular weight of 340.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate is sourced from PubChem (CID 10545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).