(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one

C13H17NO2 — CID 100983704

IUPAC(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one
SMILESC#C[C@@]12C(=O)N(C)C[C@@H]1CC=C[C@@H]2CCO
InChIInChI=1S/C13H17NO2/c1-3-13-10(7-8-15)5-4-6-11(13)9-14(2)12(13)16/h1,4-5,10-11,15H,6-9H2,2H3/t10-,11+,13+/m1/s1
InChIKeyIVMMCPNMFWYYOC-MDZLAQPJSA-N
MW219.28 g/mol
LogP0.65
Rot. Bonds2

About (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one

(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one (PubChem CID 100983704) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one
PubChem CID100983704
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one
SMILESC#C[C@@]12C(=O)N(C)C[C@@H]1CC=C[C@@H]2CCO
InChIInChI=1S/C13H17NO2/c1-3-13-10(7-8-15)5-4-6-11(13)9-14(2)12(13)16/h1,4-5,10-11,15H,6-9H2,2H3/t10-,11+,13+/m1/s1
InChIKeyIVMMCPNMFWYYOC-MDZLAQPJSA-N
XLogP0.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one with MolForge

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Related Compounds

(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
[(1R)-1-[(2R)-4-hydroxybutan-2-yl]cyclopent-2-en-1-yl]-piperidin-1-ylmethanone
CID 13775370
(3S,3aR,7S,7aS)-3-ethoxy-7-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 21725610
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
2-Butyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11064872
(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23730762
(3aR,7S,7aS)-7-(2-hydroxyethyl)-2-methyl-7a-(2-trimethylsilylethynyl)-3,3a,4,7-tetrahydroisoindol-1-one
CID 100983703
2-Ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101012151
(3aR,4R,7S,7aS)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101192685
(3aS,4R,7S,7aR)-2-ethyl-4-(2-hydroxyethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101192686
(3aR,4S,7aS)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102401333
(3aS,7aR)-2-(5-hydroxy-2,2-dimethylpentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106146189

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one?
The IUPAC name of (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one (CID 100983704) is (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one.
What is the SMILES notation for (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one?
The canonical SMILES for (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one is C#C[C@@]12C(=O)N(C)C[C@@H]1CC=C[C@@H]2CCO.
What is the InChIKey of (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one?
The InChIKey is IVMMCPNMFWYYOC-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-13-10(7-8-15)5-4-6-11(13)9-14(2)12(13)16/h1,4-5,10-11,15H,6-9H2,2H3/t10-,11+,13+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one?
(3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one has a molecular weight of 219.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7a-ethynyl-7-(2-hydroxyethyl)-2-methyl-3,3a,4,7-tetrahydroisoindol-1-one is sourced from PubChem (CID 100983704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).