(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C11H16O2 — CID 14945505

IUPAC(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCO[C@H]1CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-4-10(11)13-2/h7,10H,3-6H2,1-2H3/t10-,11-/m0/s1
InChIKeyBVRJALUKWAMCDN-QWRGUYRKSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 14945505) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID14945505
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCO[C@H]1CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-4-10(11)13-2/h7,10H,3-6H2,1-2H3/t10-,11-/m0/s1
InChIKeyBVRJALUKWAMCDN-QWRGUYRKSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11543713
(1R,7aR)-1-Hydroxy-7a-methyl-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 13033865
1-Hydroxy-7a-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 13033868
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033864
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] formate
CID 9990208

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 14945505) is (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CO[C@H]1CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is BVRJALUKWAMCDN-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-4-10(11)13-2/h7,10H,3-6H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14945505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).