(4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one

C14H23NO2 — CID 100939621

IUPAC(4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
SMILESCCC1=C2[C@H](C)[C@@H](O)CC[C@]2(N(C)C)CC1=O
InChIInChI=1S/C14H23NO2/c1-5-10-12(17)8-14(15(3)4)7-6-11(16)9(2)13(10)14/h9,11,16H,5-8H2,1-4H3/t9-,11+,14+/m1/s1
InChIKeyYEVGCSBMDQMAMA-PUYPPJJSSA-N
MW237.34 g/mol
LogP1.76
Rot. Bonds2

About (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one

(4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one (PubChem CID 100939621) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
PubChem CID100939621
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
SMILESCCC1=C2[C@H](C)[C@@H](O)CC[C@]2(N(C)C)CC1=O
InChIInChI=1S/C14H23NO2/c1-5-10-12(17)8-14(15(3)4)7-6-11(16)9(2)13(10)14/h9,11,16H,5-8H2,1-4H3/t9-,11+,14+/m1/s1
InChIKeyYEVGCSBMDQMAMA-PUYPPJJSSA-N
XLogP1.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The IUPAC name of (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one (CID 100939621) is (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The canonical SMILES for (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one is CCC1=C2[C@H](C)[C@@H](O)CC[C@]2(N(C)C)CC1=O.
What is the InChIKey of (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The InChIKey is YEVGCSBMDQMAMA-PUYPPJJSSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-10-12(17)8-14(15(3)4)7-6-11(16)9(2)13(10)14/h9,11,16H,5-8H2,1-4H3/t9-,11+,14+/m1/s1.
What are the key properties of (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
(4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one has a molecular weight of 237.34 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7aS)-7a-(dimethylamino)-3-ethyl-5-hydroxy-4-methyl-4,5,6,7-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 100939621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).