(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one

C12H14O3 — CID 15532244

IUPAC(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
SMILESCO[C@]12C=CC(=O)[C@@H]3CC=C[C@@H](CO1)[C@@H]32
InChIInChI=1S/C12H14O3/c1-14-12-6-5-10(13)9-4-2-3-8(7-15-12)11(9)12/h2-3,5-6,8-9,11H,4,7H2,1H3/t8-,9-,11-,12+/m0/s1
InChIKeyOTVGIFKLZPNFKB-FSZOTQKASA-N
MW206.24 g/mol
LogP1.31
Rot. Bonds1

About (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one

(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one (PubChem CID 15532244) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one.

Molecular Properties

Compound Name(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
PubChem CID15532244
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
SMILESCO[C@]12C=CC(=O)[C@@H]3CC=C[C@@H](CO1)[C@@H]32
InChIInChI=1S/C12H14O3/c1-14-12-6-5-10(13)9-4-2-3-8(7-15-12)11(9)12/h2-3,5-6,8-9,11H,4,7H2,1H3/t8-,9-,11-,12+/m0/s1
InChIKeyOTVGIFKLZPNFKB-FSZOTQKASA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The IUPAC name of (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one (CID 15532244) is (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one.
What is the SMILES notation for (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The canonical SMILES for (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one is CO[C@]12C=CC(=O)[C@@H]3CC=C[C@@H](CO1)[C@@H]32.
What is the InChIKey of (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The InChIKey is OTVGIFKLZPNFKB-FSZOTQKASA-N. The full InChI is InChI=1S/C12H14O3/c1-14-12-6-5-10(13)9-4-2-3-8(7-15-12)11(9)12/h2-3,5-6,8-9,11H,4,7H2,1H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one has a molecular weight of 206.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one is sourced from PubChem (CID 15532244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).