[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate

C12H14O5 — CID 11322357

IUPAC[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C2C(=O)O[C@H]3C[C@H](C)[C@@H]1[C@@H]23
InChIInChI=1S/C12H14O5/c1-5-3-8-10-7(11(14)17-8)4-15-12(9(5)10)16-6(2)13/h4-5,8-10,12H,3H2,1-2H3/t5-,8-,9+,10-,12-/m0/s1
InChIKeyJKTDNLYPEAHCEE-XNTHYFLOSA-N
MW238.24 g/mol
LogP0.99
Rot. Bonds1

About [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate

[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate (PubChem CID 11322357) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate.

Molecular Properties

Compound Name[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate
PubChem CID11322357
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C2C(=O)O[C@H]3C[C@H](C)[C@@H]1[C@@H]23
InChIInChI=1S/C12H14O5/c1-5-3-8-10-7(11(14)17-8)4-15-12(9(5)10)16-6(2)13/h4-5,8-10,12H,3H2,1-2H3/t5-,8-,9+,10-,12-/m0/s1
InChIKeyJKTDNLYPEAHCEE-XNTHYFLOSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate?
The IUPAC name of [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate (CID 11322357) is [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate.
What is the SMILES notation for [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate?
The canonical SMILES for [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate is CC(=O)O[C@@H]1OC=C2C(=O)O[C@H]3C[C@H](C)[C@@H]1[C@@H]23.
What is the InChIKey of [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate?
The InChIKey is JKTDNLYPEAHCEE-XNTHYFLOSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-3-8-10-7(11(14)17-8)4-15-12(9(5)10)16-6(2)13/h4-5,8-10,12H,3H2,1-2H3/t5-,8-,9+,10-,12-/m0/s1.
What are the key properties of [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate?
[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate has a molecular weight of 238.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate is sourced from PubChem (CID 11322357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).