(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one

C11H14O3 — CID 139586534

IUPAC(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one
SMILESCC1=C[C@@H]2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIInChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5,7-9,13H,2-4H2,1H3/t7-,8-,9-,11+/m1/s1
InChIKeyIMNOFYWBZPPZOH-CDLYGTGVSA-N
MW194.23 g/mol
LogP1.02
Rot. Bonds

About (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one

(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one (PubChem CID 139586534) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one.

Molecular Properties

Compound Name(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one
PubChem CID139586534
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one
SMILESCC1=C[C@@H]2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O
InChIInChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5,7-9,13H,2-4H2,1H3/t7-,8-,9-,11+/m1/s1
InChIKeyIMNOFYWBZPPZOH-CDLYGTGVSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one?
The IUPAC name of (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one (CID 139586534) is (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one.
What is the SMILES notation for (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one?
The canonical SMILES for (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one is CC1=C[C@@H]2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O.
What is the InChIKey of (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one?
The InChIKey is IMNOFYWBZPPZOH-CDLYGTGVSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5,7-9,13H,2-4H2,1H3/t7-,8-,9-,11+/m1/s1.
What are the key properties of (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one?
(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one is sourced from PubChem (CID 139586534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).