(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one

C11H14O — CID 11105670

IUPAC(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
SMILESC[C@@H]1C(=O)C2C=CC=CC2[C@H]1C
InChIInChI=1S/C11H14O/c1-7-8(2)11(12)10-6-4-3-5-9(7)10/h3-10H,1-2H3/t7-,8-,9?,10?/m0/s1
InChIKeyNOBBHPMFQJUMTE-DKEVHCRPSA-N
MW162.23 g/mol
LogP2.20
Rot. Bonds

About (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one

(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one (PubChem CID 11105670) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
PubChem CID11105670
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
SMILESC[C@@H]1C(=O)C2C=CC=CC2[C@H]1C
InChIInChI=1S/C11H14O/c1-7-8(2)11(12)10-6-4-3-5-9(7)10/h3-10H,1-2H3/t7-,8-,9?,10?/m0/s1
InChIKeyNOBBHPMFQJUMTE-DKEVHCRPSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3-trimethyl-3a,7a-dihydro-1H-indene
CID 22082629
3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one
CID 88990123
9-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 18783453
(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one
CID 163684638
8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one
CID 143703315
8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane
CID 143703314
4-methyl-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 147171031
(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one
CID 10844970
(1S,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 15130687
(1S,2R,6S,7S)-tricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 98644929
3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
CID 155221831
bicyclo[2.1.0]pent-2-en-5-one
CID 71441751

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one?
The IUPAC name of (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one (CID 11105670) is (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one?
The canonical SMILES for (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one is C[C@@H]1C(=O)C2C=CC=CC2[C@H]1C.
What is the InChIKey of (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one?
The InChIKey is NOBBHPMFQJUMTE-DKEVHCRPSA-N. The full InChI is InChI=1S/C11H14O/c1-7-8(2)11(12)10-6-4-3-5-9(7)10/h3-10H,1-2H3/t7-,8-,9?,10?/m0/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one?
(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one is sourced from PubChem (CID 11105670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).