1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone

C11H12O4 — CID 59131273

IUPAC1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone
SMILESCC(=O)C1=CO[C@]2(O)OCC3=CC[C@H]1[C@@H]32
InChIInChI=1S/C11H12O4/c1-6(12)9-5-15-11(13)10-7(4-14-11)2-3-8(9)10/h2,5,8,10,13H,3-4H2,1H3/t8-,10-,11-/m1/s1
InChIKeyDNDUNUPRPFQSQC-FBIMIBRVSA-N
MW208.21 g/mol
LogP0.73
Rot. Bonds1

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

1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone (PubChem CID 59131273) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone
PubChem CID59131273
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone
SMILESCC(=O)C1=CO[C@]2(O)OCC3=CC[C@H]1[C@@H]32
InChIInChI=1S/C11H12O4/c1-6(12)9-5-15-11(13)10-7(4-14-11)2-3-8(9)10/h2,5,8,10,13H,3-4H2,1H3/t8-,10-,11-/m1/s1
InChIKeyDNDUNUPRPFQSQC-FBIMIBRVSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone?
The IUPAC name of 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone (CID 59131273) is 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone.
What is the SMILES notation for 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone?
The canonical SMILES for 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone is CC(=O)C1=CO[C@]2(O)OCC3=CC[C@H]1[C@@H]32.
What is the InChIKey of 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone?
The InChIKey is DNDUNUPRPFQSQC-FBIMIBRVSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(12)9-5-15-11(13)10-7(4-14-11)2-3-8(9)10/h2,5,8,10,13H,3-4H2,1H3/t8-,10-,11-/m1/s1.
What are the key properties of 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone?
1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone has a molecular weight of 208.21 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone is sourced from PubChem (CID 59131273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).