(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C12H12O3 — CID 98141678

IUPAC(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCOc1cc2c(cc1OC)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H12O3/c1-13-11-5-7-8(6-12(11)14-2)10-4-3-9(7)15-10/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyBULFJJILZUREET-UWVGGRQHSA-N
MW204.22 g/mol
LogP2.39
Rot. Bonds2

About (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 98141678) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID98141678
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCOc1cc2c(cc1OC)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H12O3/c1-13-11-5-7-8(6-12(11)14-2)10-4-3-9(7)15-10/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyBULFJJILZUREET-UWVGGRQHSA-N
XLogP2.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.39
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 (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 98141678) is (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is COc1cc2c(cc1OC)[C@@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is BULFJJILZUREET-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12O3/c1-13-11-5-7-8(6-12(11)14-2)10-4-3-9(7)15-10/h3-6,9-10H,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 204.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 98141678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).