(3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one

C12H21NO3 — CID 153041034

IUPAC(3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESCN[C@]12CC(=O)C[C@H]1CC(C)(OCCO)C2
InChIInChI=1S/C12H21NO3/c1-11(16-4-3-14)6-9-5-10(15)7-12(9,8-11)13-2/h9,13-14H,3-8H2,1-2H3/t9-,11?,12-/m0/s1
InChIKeyVFRRMAGYVWWNBB-VAGKLZBCSA-N
MW227.30 g/mol
LogP0.49
Rot. Bonds4

About (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one

(3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one (PubChem CID 153041034) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one
PubChem CID153041034
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESCN[C@]12CC(=O)C[C@H]1CC(C)(OCCO)C2
InChIInChI=1S/C12H21NO3/c1-11(16-4-3-14)6-9-5-10(15)7-12(9,8-11)13-2/h9,13-14H,3-8H2,1-2H3/t9-,11?,12-/m0/s1
InChIKeyVFRRMAGYVWWNBB-VAGKLZBCSA-N
XLogP0.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one (CID 153041034) is (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one is CN[C@]12CC(=O)C[C@H]1CC(C)(OCCO)C2.
What is the InChIKey of (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is VFRRMAGYVWWNBB-VAGKLZBCSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(16-4-3-14)6-9-5-10(15)7-12(9,8-11)13-2/h9,13-14H,3-8H2,1-2H3/t9-,11?,12-/m0/s1.
What are the key properties of (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
(3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 227.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-hydroxyethoxy)-5-methyl-6a-(methylamino)-3,3a,4,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 153041034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).