(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

C10H16O2 — CID 15724631

IUPAC(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESCO[C@@H]1C(=O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C10H16O2/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h7-8,10H,2-6H2,1H3/t7-,8-,10+/m1/s1
InChIKeyDVGLISHGESWLJQ-MRTMQBJTSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (PubChem CID 15724631) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
PubChem CID15724631
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESCO[C@@H]1C(=O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C10H16O2/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h7-8,10H,2-6H2,1H3/t7-,8-,10+/m1/s1
InChIKeyDVGLISHGESWLJQ-MRTMQBJTSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The IUPAC name of (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (CID 15724631) is (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.
What is the SMILES notation for (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The canonical SMILES for (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is CO[C@@H]1C(=O)C[C@H]2CCCC[C@H]21.
What is the InChIKey of (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The InChIKey is DVGLISHGESWLJQ-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H16O2/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h7-8,10H,2-6H2,1H3/t7-,8-,10+/m1/s1.
What are the key properties of (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is sourced from PubChem (CID 15724631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).