1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone

C11H14O4 — CID 59131294

IUPAC1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone
SMILESCC(=O)C1=CO[C@@H]2OC[C@]3(O)CC[C@H]1[C@H]23
InChIInChI=1S/C11H14O4/c1-6(12)8-4-14-10-9-7(8)2-3-11(9,13)5-15-10/h4,7,9-10,13H,2-3,5H2,1H3/t7-,9-,10-,11-/m1/s1
InChIKeyAKCVUPRTJWYRRQ-QCNRFFRDSA-N
MW210.23 g/mol
LogP0.60
Rot. Bonds1

About 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone

1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone (PubChem CID 59131294) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone
PubChem CID59131294
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone
SMILESCC(=O)C1=CO[C@@H]2OC[C@]3(O)CC[C@H]1[C@H]23
InChIInChI=1S/C11H14O4/c1-6(12)8-4-14-10-9-7(8)2-3-11(9,13)5-15-10/h4,7,9-10,13H,2-3,5H2,1H3/t7-,9-,10-,11-/m1/s1
InChIKeyAKCVUPRTJWYRRQ-QCNRFFRDSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone?
The IUPAC name of 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone (CID 59131294) is 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone?
The canonical SMILES for 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone is CC(=O)C1=CO[C@@H]2OC[C@]3(O)CC[C@H]1[C@H]23.
What is the InChIKey of 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone?
The InChIKey is AKCVUPRTJWYRRQ-QCNRFFRDSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(12)8-4-14-10-9-7(8)2-3-11(9,13)5-15-10/h4,7,9-10,13H,2-3,5H2,1H3/t7-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone?
1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone has a molecular weight of 210.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone is sourced from PubChem (CID 59131294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).