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

C13H20O — CID 101484250

IUPAC(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C13H20O/c1-9(2)12-5-4-10-8-11(14)6-7-13(10,12)3/h8-9,12H,4-7H2,1-3H3/t12-,13+/m0/s1
InChIKeyJHZAYOVADNDTLA-QWHCGFSZSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds1

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

(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 101484250) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID101484250
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C13H20O/c1-9(2)12-5-4-10-8-11(14)6-7-13(10,12)3/h8-9,12H,4-7H2,1-3H3/t12-,13+/m0/s1
InChIKeyJHZAYOVADNDTLA-QWHCGFSZSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
CID 11564556
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146700737
1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 85106774
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
CID 24894603

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 101484250) is (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)[C@@H]1CCC2=CC(=O)CC[C@]21C.
What is the InChIKey of (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is JHZAYOVADNDTLA-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20O/c1-9(2)12-5-4-10-8-11(14)6-7-13(10,12)3/h8-9,12H,4-7H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 101484250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).