[(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate

C13H18O6 — CID 101421319

IUPAC[(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]2C[C@@H]3CCCC3(OC(C)=O)[C@@H]1O2
InChIInChI=1S/C13H18O6/c1-7(14)16-12-11-13(19-8(2)15)5-3-4-9(13)6-10(17-11)18-12/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12-,13?/m0/s1
InChIKeyZWFJYBAXPSWOJA-GCFWVWJCSA-N
MW270.28 g/mol
LogP1.12
Rot. Bonds2

About [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate

[(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate (PubChem CID 101421319) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
PubChem CID101421319
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]2C[C@@H]3CCCC3(OC(C)=O)[C@@H]1O2
InChIInChI=1S/C13H18O6/c1-7(14)16-12-11-13(19-8(2)15)5-3-4-9(13)6-10(17-11)18-12/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12-,13?/m0/s1
InChIKeyZWFJYBAXPSWOJA-GCFWVWJCSA-N
XLogP1.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate with MolForge

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Related Compounds

[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(1-cyclobutylcyclopentyl) acetate
CID 177097462
(1-cyclohexylcyclopropyl) acetate
CID 91131251
(1-acetyl-9-bicyclo[3.3.1]nonanyl) acetate
CID 118461055
methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 139036672
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
(1-cyclohexylcyclopentyl) acetate
CID 12039389
[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate
CID 139038707
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
The IUPAC name of [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate (CID 101421319) is [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate.
What is the SMILES notation for [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
The canonical SMILES for [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate is CC(=O)O[C@H]1O[C@H]2C[C@@H]3CCCC3(OC(C)=O)[C@@H]1O2.
What is the InChIKey of [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
The InChIKey is ZWFJYBAXPSWOJA-GCFWVWJCSA-N. The full InChI is InChI=1S/C13H18O6/c1-7(14)16-12-11-13(19-8(2)15)5-3-4-9(13)6-10(17-11)18-12/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12-,13?/m0/s1.
What are the key properties of [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
[(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate has a molecular weight of 270.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8S,10R)-2-acetyloxy-9,11-dioxatricyclo[6.2.1.02,6]undecan-10-yl] acetate is sourced from PubChem (CID 101421319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).