(1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one

C11H16O3 — CID 11389972

IUPAC(1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOCO[C@@H]1C[C@H]2C[C@@H]1C(=O)C=C2C
InChIInChI=1S/C11H16O3/c1-7-3-10(12)9-4-8(7)5-11(9)14-6-13-2/h3,8-9,11H,4-6H2,1-2H3/t8-,9-,11-/m1/s1
InChIKeyIDWVSQHHEIYNCO-FXPVBKGRSA-N
MW196.25 g/mol
LogP1.53
Rot. Bonds3

About (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one

(1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11389972) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID11389972
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOCO[C@@H]1C[C@H]2C[C@@H]1C(=O)C=C2C
InChIInChI=1S/C11H16O3/c1-7-3-10(12)9-4-8(7)5-11(9)14-6-13-2/h3,8-9,11H,4-6H2,1-2H3/t8-,9-,11-/m1/s1
InChIKeyIDWVSQHHEIYNCO-FXPVBKGRSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one (CID 11389972) is (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one is COCO[C@@H]1C[C@H]2C[C@@H]1C(=O)C=C2C.
What is the InChIKey of (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is IDWVSQHHEIYNCO-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-3-10(12)9-4-8(7)5-11(9)14-6-13-2/h3,8-9,11H,4-6H2,1-2H3/t8-,9-,11-/m1/s1.
What are the key properties of (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one?
(1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-7-(methoxymethoxy)-4-methylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11389972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).