(2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one

C20H22O2 — CID 134974128

IUPAC(2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESO=C1C=CC2O[C@@H]1[C@H]1C(=C3C4CC5CC(C4)CC3C5)C=C[C@H]21
InChIInChI=1S/C20H22O2/c21-16-3-4-17-14-1-2-15(19(14)20(16)22-17)18-12-6-10-5-11(8-12)9-13(18)7-10/h1-4,10-14,17,19-20H,5-9H2/b18-15-/t10?,11?,12?,13?,14-,17?,19-,20+/m1/s1
InChIKeyHAHGICMOQMCEAM-KQKRNQGISA-N
MW294.39 g/mol
LogP3.45
Rot. Bonds

About (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one

(2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (PubChem CID 134974128) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.

Molecular Properties

Compound Name(2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
PubChem CID134974128
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESO=C1C=CC2O[C@@H]1[C@H]1C(=C3C4CC5CC(C4)CC3C5)C=C[C@H]21
InChIInChI=1S/C20H22O2/c21-16-3-4-17-14-1-2-15(19(14)20(16)22-17)18-12-6-10-5-11(8-12)9-13(18)7-10/h1-4,10-14,17,19-20H,5-9H2/b18-15-/t10?,11?,12?,13?,14-,17?,19-,20+/m1/s1
InChIKeyHAHGICMOQMCEAM-KQKRNQGISA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The IUPAC name of (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (CID 134974128) is (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.
What is the SMILES notation for (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The canonical SMILES for (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is O=C1C=CC2O[C@@H]1[C@H]1C(=C3C4CC5CC(C4)CC3C5)C=C[C@H]21.
What is the InChIKey of (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The InChIKey is HAHGICMOQMCEAM-KQKRNQGISA-N. The full InChI is InChI=1S/C20H22O2/c21-16-3-4-17-14-1-2-15(19(14)20(16)22-17)18-12-6-10-5-11(8-12)9-13(18)7-10/h1-4,10-14,17,19-20H,5-9H2/b18-15-/t10?,11?,12?,13?,14-,17?,19-,20+/m1/s1.
What are the key properties of (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
(2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one has a molecular weight of 294.39 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-5-(2-adamantylidene)-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is sourced from PubChem (CID 134974128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).