[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate

C14H18O5 — CID 10491968

IUPAC[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H]3O[C@H]3[C@@H]3[C@@H]2[C@H]1C[C@H]3OC(C)=O
InChIInChI=1S/C14H18O5/c1-5(15)17-9-4-8-11-7(9)3-10(18-6(2)16)12(11)14-13(8)19-14/h7-14H,3-4H2,1-2H3/t7-,8+,9-,10+,11+,12-,13+,14-/m0/s1
InChIKeyDPJXYXNTLXTGNU-GHKKJFFVSA-N
MW266.29 g/mol
LogP0.90
Rot. Bonds2

About [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate

[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate (PubChem CID 10491968) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
PubChem CID10491968
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H]3O[C@H]3[C@@H]3[C@@H]2[C@H]1C[C@H]3OC(C)=O
InChIInChI=1S/C14H18O5/c1-5(15)17-9-4-8-11-7(9)3-10(18-6(2)16)12(11)14-13(8)19-14/h7-14H,3-4H2,1-2H3/t7-,8+,9-,10+,11+,12-,13+,14-/m0/s1
InChIKeyDPJXYXNTLXTGNU-GHKKJFFVSA-N
XLogP0.90
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
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[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate?
The IUPAC name of [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate (CID 10491968) is [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate?
The canonical SMILES for [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@H]3O[C@H]3[C@@H]3[C@@H]2[C@H]1C[C@H]3OC(C)=O.
What is the InChIKey of [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate?
The InChIKey is DPJXYXNTLXTGNU-GHKKJFFVSA-N. The full InChI is InChI=1S/C14H18O5/c1-5(15)17-9-4-8-11-7(9)3-10(18-6(2)16)12(11)14-13(8)19-14/h7-14H,3-4H2,1-2H3/t7-,8+,9-,10+,11+,12-,13+,14-/m0/s1.
What are the key properties of [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate?
[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate has a molecular weight of 266.29 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate is sourced from PubChem (CID 10491968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).