(3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C23H27NO4 — CID 44632080

IUPAC(3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C(CNCC(O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C23H27NO4/c1-14-18(25)9-11-23(2)10-8-16-17(22(27)28-21(16)20(14)23)12-24-13-19(26)15-6-4-3-5-7-15/h3-7,9,11,16-17,19,21,24,26H,8,10,12-13H2,1-2H3/t16-,17?,19?,21-,23-/m0/s1
InChIKeyYUXYIVFOBWNUDT-LQPFQSQRSA-N
MW381.47 g/mol
LogP2.72
Rot. Bonds5

About (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 44632080) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID44632080
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C(CNCC(O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C23H27NO4/c1-14-18(25)9-11-23(2)10-8-16-17(22(27)28-21(16)20(14)23)12-24-13-19(26)15-6-4-3-5-7-15/h3-7,9,11,16-17,19,21,24,26H,8,10,12-13H2,1-2H3/t16-,17?,19?,21-,23-/m0/s1
InChIKeyYUXYIVFOBWNUDT-LQPFQSQRSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 44632080) is (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)C(CNCC(O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is YUXYIVFOBWNUDT-LQPFQSQRSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-18(25)9-11-23(2)10-8-16-17(22(27)28-21(16)20(14)23)12-24-13-19(26)15-6-4-3-5-7-15/h3-7,9,11,16-17,19,21,24,26H,8,10,12-13H2,1-2H3/t16-,17?,19?,21-,23-/m0/s1.
What are the key properties of (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 381.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9bS)-3-[[(2-hydroxy-2-phenylethyl)amino]methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 44632080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).