(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

C19H29NO4 — CID 56654356

IUPAC(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCOCC4)[C@]3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C19H29NO4/c1-13-4-3-5-18(2)6-7-19(22)14(12-20-8-10-23-11-9-20)17(21)24-16(19)15(13)18/h14,16,22H,3-12H2,1-2H3/t14?,16-,18+,19+/m0/s1
InChIKeyRBRWLYYPSYRKKJ-LBQOFGEDSA-N
MW335.44 g/mol
LogP1.89
Rot. Bonds2

About (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 56654356) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID56654356
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCOCC4)[C@]3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C19H29NO4/c1-13-4-3-5-18(2)6-7-19(22)14(12-20-8-10-23-11-9-20)17(21)24-16(19)15(13)18/h14,16,22H,3-12H2,1-2H3/t14?,16-,18+,19+/m0/s1
InChIKeyRBRWLYYPSYRKKJ-LBQOFGEDSA-N
XLogP1.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 56654356) is (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)C(CN4CCOCC4)[C@]3(O)CC[C@@]2(C)CCC1.
What is the InChIKey of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is RBRWLYYPSYRKKJ-LBQOFGEDSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13-4-3-5-18(2)6-7-19(22)14(12-20-8-10-23-11-9-20)17(21)24-16(19)15(13)18/h14,16,22H,3-12H2,1-2H3/t14?,16-,18+,19+/m0/s1.
What are the key properties of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 335.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 56654356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).