7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one

C11H18O2 — CID 164683888

IUPAC7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESCC1(C)CCC(O)C2C(=O)CCC21
InChIInChI=1S/C11H18O2/c1-11(2)6-5-9(13)10-7(11)3-4-8(10)12/h7,9-10,13H,3-6H2,1-2H3
InChIKeyLMGUKSARVNUAKH-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds

About 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one

7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one (PubChem CID 164683888) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one
PubChem CID164683888
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESCC1(C)CCC(O)C2C(=O)CCC21
InChIInChI=1S/C11H18O2/c1-11(2)6-5-9(13)10-7(11)3-4-8(10)12/h7,9-10,13H,3-6H2,1-2H3
InChIKeyLMGUKSARVNUAKH-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-Hydroxymegastigman-9-one
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(1R,4R,5S,7R,8R)-7-(hydroxymethyl)-1,8-dimethyl-4-propan-2-ylbicyclo[3.2.1]octan-6-one
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4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one
CID 16216868
5OH-Hic
CID 90658696
6-Hydroxyfenchone
CID 14606066
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
CID 86290214
(5aR,6R,9aR)-7-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-one
CID 44277526
(5aR,6R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-one
CID 44277756
(1aR,3S,3aR,6aS,6bR)-3-hydroxy-1a-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 13943329
1-(7-Hydroxy-7a-methyl-3-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl)ethanone
CID 13970046

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one?
The IUPAC name of 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one (CID 164683888) is 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one.
What is the SMILES notation for 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one?
The canonical SMILES for 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one is CC1(C)CCC(O)C2C(=O)CCC21.
What is the InChIKey of 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one?
The InChIKey is LMGUKSARVNUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)6-5-9(13)10-7(11)3-4-8(10)12/h7,9-10,13H,3-6H2,1-2H3.
What are the key properties of 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one?
7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-inden-1-one is sourced from PubChem (CID 164683888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).