(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one

C11H16O3 — CID 11041675

IUPAC(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(OC)[C@H]1[C@@H]2C=C[C@H]1C(=O)CC2
InChIInChI=1S/C11H16O3/c1-13-11(14-2)10-7-3-5-8(10)9(12)6-4-7/h3,5,7-8,10-11H,4,6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyPYMNLSNQZFEKJI-WEDXCCLWSA-N
MW196.25 g/mol
LogP1.39
Rot. Bonds3

About (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one

(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one (PubChem CID 11041675) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one
PubChem CID11041675
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(OC)[C@H]1[C@@H]2C=C[C@H]1C(=O)CC2
InChIInChI=1S/C11H16O3/c1-13-11(14-2)10-7-3-5-8(10)9(12)6-4-7/h3,5,7-8,10-11H,4,6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyPYMNLSNQZFEKJI-WEDXCCLWSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one (CID 11041675) is (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one is COC(OC)[C@H]1[C@@H]2C=C[C@H]1C(=O)CC2.
What is the InChIKey of (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is PYMNLSNQZFEKJI-WEDXCCLWSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-11(14-2)10-7-3-5-8(10)9(12)6-4-7/h3,5,7-8,10-11H,4,6H2,1-2H3/t7-,8+,10+/m1/s1.
What are the key properties of (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one?
(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 11041675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).