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

C14H16O7 — CID 101002496

IUPAC[(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OCC3=CC(=O)[C@H]([C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C14H16O7/c1-6(15)18-5-10-13(20-7(2)16)12-9(17)3-8-4-19-14(21-10)11(8)12/h3,10-14H,4-5H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyMOONENKAIYEQFX-RGDJUOJXSA-N
MW296.28 g/mol
LogP-0.02
Rot. Bonds3

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

[(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate (PubChem CID 101002496) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
PubChem CID101002496
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name[(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OCC3=CC(=O)[C@H]([C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C14H16O7/c1-6(15)18-5-10-13(20-7(2)16)12-9(17)3-8-4-19-14(21-10)11(8)12/h3,10-14H,4-5H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyMOONENKAIYEQFX-RGDJUOJXSA-N
XLogP-0.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-O-Methylallamcin
CID 5374090
(1S,7S,8R,11S)-8-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one
CID 400139
[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
CID 11127931
(6S,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-6,6a-dihydro-1H-cyclopenta[c]furan-5-one
CID 11623124
(6R,6aS)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-6,6a-dihydro-1H-cyclopenta[c]furan-5-one
CID 101386129
8,8-dimethyl-4a,5a,6,9a,9b,9c-hexahydro-4,5,7,9-tetraoxapentaleno[1,6-ab]naphthalen-1(3H)-one
CID 7311208
[(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
[(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate
CID 10593232
11-Ethylidene-6-methoxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
CID 597412
(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one
CID 832421
(8-Acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate
CID 6709712
(8-Acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate
CID 6709713

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
The IUPAC name of [(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) is [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate.
What is the SMILES notation for [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
The canonical SMILES for [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-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=CC(=O)[C@H]([C@@H]1OC(C)=O)[C@@H]32.
What is the InChIKey of [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
The InChIKey is MOONENKAIYEQFX-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H16O7/c1-6(15)18-5-10-13(20-7(2)16)12-9(17)3-8-4-19-14(21-10)11(8)12/h3,10-14H,4-5H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate?
[(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate has a molecular weight of 296.28 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,9R,11S)-8-acetyloxy-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate is sourced from PubChem (CID 101002496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).