1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one

C10H14O2 — CID 141050008

IUPAC1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCOC1CCC2CC(=O)C=CC21
InChIInChI=1S/C10H14O2/c1-12-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,7,9-10H,2,5-6H2,1H3
InChIKeyYPIWBMHOHJUABJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one

1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one (PubChem CID 141050008) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
PubChem CID141050008
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCOC1CCC2CC(=O)C=CC21
InChIInChI=1S/C10H14O2/c1-12-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,7,9-10H,2,5-6H2,1H3
InChIKeyYPIWBMHOHJUABJ-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methoxytetrahydroindanone
CID 129813799
(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate
CID 14044849
[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 14044850
7-(Methoxymethyl)bicyclo[2.2.1]hept-1(6)-en-2-one
CID 54161074
(1S,3aS,4S,7aS)-1-hydroxy-4,7a-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 89756556
(1S,3aR,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
CID 89756557
1,2-Dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
CID 91513877
(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one
CID 10997899
(3R,3aR)-3-methoxy-2,3,3a,4,8,8a-hexahydro-1H-azulen-5-one
CID 101714248
(1S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-1,2,3,3a-tetrahydroinden-5-one
CID 130877557

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The IUPAC name of 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one (CID 141050008) is 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one.
What is the SMILES notation for 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The canonical SMILES for 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one is COC1CCC2CC(=O)C=CC21.
What is the InChIKey of 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The InChIKey is YPIWBMHOHJUABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-12-10-5-2-7-6-8(11)3-4-9(7)10/h3-4,7,9-10H,2,5-6H2,1H3.
What are the key properties of 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one is sourced from PubChem (CID 141050008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).