(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C10H14O2 — CID 15126341

IUPAC(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@@H]1CCC2=CC(=O)CCC21O
InChIInChI=1S/C10H14O2/c1-7-2-3-8-6-9(11)4-5-10(7,8)12/h6-7,12H,2-5H2,1H3/t7-,10?/m1/s1
InChIKeyAXNTYYLULPLQLY-PVSHWOEXSA-N
MW166.22 g/mol
LogP1.44
Rot. Bonds

About (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 15126341) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID15126341
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@@H]1CCC2=CC(=O)CCC21O
InChIInChI=1S/C10H14O2/c1-7-2-3-8-6-9(11)4-5-10(7,8)12/h6-7,12H,2-5H2,1H3/t7-,10?/m1/s1
InChIKeyAXNTYYLULPLQLY-PVSHWOEXSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(10S,13R,17R)-17-ethenyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54028032
(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68854765
(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 87443673
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169433328
1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
CID 123715840
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 15126341) is (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is C[C@@H]1CCC2=CC(=O)CCC21O.
What is the InChIKey of (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is AXNTYYLULPLQLY-PVSHWOEXSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-2-3-8-6-9(11)4-5-10(7,8)12/h6-7,12H,2-5H2,1H3/t7-,10?/m1/s1.
What are the key properties of (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 15126341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).