[(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol

C11H16O2 — CID 641685

IUPAC[(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol
SMILESOC[C@H]1CCC[C@]23CC=CC[C@]12O3
InChIInChI=1S/C11H16O2/c12-8-9-4-3-6-10-5-1-2-7-11(9,10)13-10/h1-2,9,12H,3-8H2/t9-,10-,11+/m1/s1
InChIKeyLDTDZDZWFJWFKS-MXWKQRLJSA-N
MW180.25 g/mol
LogP1.64
Rot. Bonds1

About [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol

[(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol (PubChem CID 641685) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol
PubChem CID641685
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol
SMILESOC[C@H]1CCC[C@]23CC=CC[C@]12O3
InChIInChI=1S/C11H16O2/c12-8-9-4-3-6-10-5-1-2-7-11(9,10)13-10/h1-2,9,12H,3-8H2/t9-,10-,11+/m1/s1
InChIKeyLDTDZDZWFJWFKS-MXWKQRLJSA-N
XLogP1.64
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol?
The IUPAC name of [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol (CID 641685) is [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol.
What is the SMILES notation for [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol?
The canonical SMILES for [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol is OC[C@H]1CCC[C@]23CC=CC[C@]12O3.
What is the InChIKey of [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol?
The InChIKey is LDTDZDZWFJWFKS-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H16O2/c12-8-9-4-3-6-10-5-1-2-7-11(9,10)13-10/h1-2,9,12H,3-8H2/t9-,10-,11+/m1/s1.
What are the key properties of [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol?
[(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol has a molecular weight of 180.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-11-oxatricyclo[4.4.1.01,6]undec-8-en-2-yl]methanol is sourced from PubChem (CID 641685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).