[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate

C13H18O4 — CID 10561899

IUPAC[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2[C@@H]2OC[C@H]1O2
InChIInChI=1S/C13H18O4/c1-6(14)16-12-9-5-15-13(17-9)11-8-3-2-7(4-8)10(11)12/h7-13H,2-5H2,1H3/t7-,8+,9+,10-,11+,12+,13+/m0/s1
InChIKeyCJYCLVOSXYGEKS-UWHNJUSGSA-N
MW238.28 g/mol
LogP1.34
Rot. Bonds1

About [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate

[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate (PubChem CID 10561899) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate
PubChem CID10561899
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2[C@@H]2OC[C@H]1O2
InChIInChI=1S/C13H18O4/c1-6(14)16-12-9-5-15-13(17-9)11-8-3-2-7(4-8)10(11)12/h7-13H,2-5H2,1H3/t7-,8+,9+,10-,11+,12+,13+/m0/s1
InChIKeyCJYCLVOSXYGEKS-UWHNJUSGSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate with MolForge

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Related Compounds

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[(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
[(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
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
CID 10236484
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(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
[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
CID 162462670
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate?
The IUPAC name of [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate (CID 10561899) is [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate?
The canonical SMILES for [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2[C@@H]2OC[C@H]1O2.
What is the InChIKey of [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate?
The InChIKey is CJYCLVOSXYGEKS-UWHNJUSGSA-N. The full InChI is InChI=1S/C13H18O4/c1-6(14)16-12-9-5-15-13(17-9)11-8-3-2-7(4-8)10(11)12/h7-13H,2-5H2,1H3/t7-,8+,9+,10-,11+,12+,13+/m0/s1.
What are the key properties of [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate?
[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate has a molecular weight of 238.28 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate is sourced from PubChem (CID 10561899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).