(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one

C12H18O2 — CID 10104090

IUPAC(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one
SMILESC[C@@H]1CCC(=O)C2=CC(C)(C)[C@@H](O)[C@H]21
InChIInChI=1S/C12H18O2/c1-7-4-5-9(13)8-6-12(2,3)11(14)10(7)8/h6-7,10-11,14H,4-5H2,1-3H3/t7-,10+,11+/m1/s1
InChIKeyYOWNVULERRTNQV-GGVZMXCHSA-N
MW194.27 g/mol
LogP1.93
Rot. Bonds

About (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one

(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one (PubChem CID 10104090) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one
PubChem CID10104090
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one
SMILESC[C@@H]1CCC(=O)C2=CC(C)(C)[C@@H](O)[C@H]21
InChIInChI=1S/C12H18O2/c1-7-4-5-9(13)8-6-12(2,3)11(14)10(7)8/h6-7,10-11,14H,4-5H2,1-3H3/t7-,10+,11+/m1/s1
InChIKeyYOWNVULERRTNQV-GGVZMXCHSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one with MolForge

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Related Compounds

(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
CID 170982215
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
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4-hydroxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
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6-methyl-2,3,3a,4,5,6-hexahydroinden-1-one
CID 91257633
3,3,4-trihydroxycyclohexane-1,2-dione
CID 90014461
(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
CID 11535664
2,2,3-trimethylcyclopentan-1-ol;2,2,3-trimethylcyclopentan-1-one
CID 157414716
(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067902
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
CID 16752843
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
(4S)-4-hydroxy-2-methylcyclohex-2-en-1-one
CID 131106116

Frequently Asked Questions

What is the IUPAC name of (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one (CID 10104090) is (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one is C[C@@H]1CCC(=O)C2=CC(C)(C)[C@@H](O)[C@H]21.
What is the InChIKey of (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The InChIKey is YOWNVULERRTNQV-GGVZMXCHSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-4-5-9(13)8-6-12(2,3)11(14)10(7)8/h6-7,10-11,14H,4-5H2,1-3H3/t7-,10+,11+/m1/s1.
What are the key properties of (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one has a molecular weight of 194.27 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 10104090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).