(1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one

C11H8O2 — CID 163706277

IUPAC(1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one
SMILESC=C1COC2=C3C=CC=C(C1=O)[C@@H]32
InChIInChI=1S/C11H8O2/c1-6-5-13-11-8-4-2-3-7(9(8)11)10(6)12/h2-4,9H,1,5H2/t9-/m0/s1
InChIKeyKFIQGDOAAUVVPC-VIFPVBQESA-N
MW172.18 g/mol
LogP1.52
Rot. Bonds

About (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one

(1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one (PubChem CID 163706277) has the molecular formula C11H8O2 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one.

Molecular Properties

Compound Name(1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one
PubChem CID163706277
Molecular FormulaC11H8O2
Molecular Weight172.18 g/mol
Exact Mass172.05
IUPAC Name(1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one
SMILESC=C1COC2=C3C=CC=C(C1=O)[C@@H]32
InChIInChI=1S/C11H8O2/c1-6-5-13-11-8-4-2-3-7(9(8)11)10(6)12/h2-4,9H,1,5H2/t9-/m0/s1
InChIKeyKFIQGDOAAUVVPC-VIFPVBQESA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one?
The IUPAC name of (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one (CID 163706277) is (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one.
What is the SMILES notation for (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one?
The canonical SMILES for (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one is C=C1COC2=C3C=CC=C(C1=O)[C@@H]32.
What is the InChIKey of (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one?
The InChIKey is KFIQGDOAAUVVPC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8O2/c1-6-5-13-11-8-4-2-3-7(9(8)11)10(6)12/h2-4,9H,1,5H2/t9-/m0/s1.
What are the key properties of (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one?
(1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one has a molecular weight of 172.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-methylidene-3-oxatricyclo[5.4.0.02,11]undeca-2(11),7,9-trien-6-one is sourced from PubChem (CID 163706277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).