(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

C11H16O3 — CID 14636399

IUPAC(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C(C)[C@@H](CC1=O)[C@H](CO)C2
InChIInChI=1S/C11H16O3/c1-7-4-11(14-2)5-8(6-12)9(7)3-10(11)13/h4,8-9,12H,3,5-6H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeyJOCNWRVQSMHKFM-IQJOONFLSA-N
MW196.25 g/mol
LogP0.92
Rot. Bonds2

About (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 14636399) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID14636399
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C(C)[C@@H](CC1=O)[C@H](CO)C2
InChIInChI=1S/C11H16O3/c1-7-4-11(14-2)5-8(6-12)9(7)3-10(11)13/h4,8-9,12H,3,5-6H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeyJOCNWRVQSMHKFM-IQJOONFLSA-N
XLogP0.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
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,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 14636399) is (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is CO[C@@]12C=C(C)[C@@H](CC1=O)[C@H](CO)C2.
What is the InChIKey of (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is JOCNWRVQSMHKFM-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-11(14-2)5-8(6-12)9(7)3-10(11)13/h4,8-9,12H,3,5-6H2,1-2H3/t8-,9+,11+/m0/s1.
What are the key properties of (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 14636399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).