(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C27H31NO2 — CID 11516923

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(Cc4ccccc4)n3)[C@H]12
InChIInChI=1S/C27H31NO2/c1-18-26-24(23-13-6-5-10-20(23)17-25(26)27(29)30-18)15-14-21-11-7-12-22(28-21)16-19-8-3-2-4-9-19/h2-4,7-9,11-12,14-15,18,20,23-26H,5-6,10,13,16-17H2,1H3/b15-14+/t18-,20+,23-,24+,25-,26+/m1/s1
InChIKeyNCAYYLYJZJAIJB-QGQOSMOKSA-N
MW401.55 g/mol
LogP5.69
Rot. Bonds4

About (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11516923) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11516923
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(Cc4ccccc4)n3)[C@H]12
InChIInChI=1S/C27H31NO2/c1-18-26-24(23-13-6-5-10-20(23)17-25(26)27(29)30-18)15-14-21-11-7-12-22(28-21)16-19-8-3-2-4-9-19/h2-4,7-9,11-12,14-15,18,20,23-26H,5-6,10,13,16-17H2,1H3/b15-14+/t18-,20+,23-,24+,25-,26+/m1/s1
InChIKeyNCAYYLYJZJAIJB-QGQOSMOKSA-N
XLogP5.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-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 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11516923) is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(Cc4ccccc4)n3)[C@H]12.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is NCAYYLYJZJAIJB-QGQOSMOKSA-N. The full InChI is InChI=1S/C27H31NO2/c1-18-26-24(23-13-6-5-10-20(23)17-25(26)27(29)30-18)15-14-21-11-7-12-22(28-21)16-19-8-3-2-4-9-19/h2-4,7-9,11-12,14-15,18,20,23-26H,5-6,10,13,16-17H2,1H3/b15-14+/t18-,20+,23-,24+,25-,26+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 401.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11516923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).