(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one

C11H16O2 — CID 10654965

IUPAC(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one
SMILESCO[C@]1(C)C[C@@]2(C)[C@@H]3[C@H]2C(=O)C[C@@H]31
InChIInChI=1S/C11H16O2/c1-10-5-11(2,13-3)6-4-7(12)9(10)8(6)10/h6,8-9H,4-5H2,1-3H3/t6-,8-,9+,10-,11+/m0/s1
InChIKeyRPHTZIYAZCTKAN-JWKFFPHGSA-N
MW180.25 g/mol
LogP1.64
Rot. Bonds1

About (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one

(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one (PubChem CID 10654965) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one
PubChem CID10654965
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one
SMILESCO[C@]1(C)C[C@@]2(C)[C@@H]3[C@H]2C(=O)C[C@@H]31
InChIInChI=1S/C11H16O2/c1-10-5-11(2,13-3)6-4-7(12)9(10)8(6)10/h6,8-9H,4-5H2,1-3H3/t6-,8-,9+,10-,11+/m0/s1
InChIKeyRPHTZIYAZCTKAN-JWKFFPHGSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one?
The IUPAC name of (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one (CID 10654965) is (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one.
What is the SMILES notation for (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one?
The canonical SMILES for (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one is CO[C@]1(C)C[C@@]2(C)[C@@H]3[C@H]2C(=O)C[C@@H]31.
What is the InChIKey of (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one?
The InChIKey is RPHTZIYAZCTKAN-JWKFFPHGSA-N. The full InChI is InChI=1S/C11H16O2/c1-10-5-11(2,13-3)6-4-7(12)9(10)8(6)10/h6,8-9H,4-5H2,1-3H3/t6-,8-,9+,10-,11+/m0/s1.
What are the key properties of (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one?
(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one is sourced from PubChem (CID 10654965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).