(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C24H33NO3 — CID 11874730

IUPAC(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(OC)cc4)[C@H]3C[C@@H]12
InChIInChI=1S/C24H33NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h6-9,19-22,25H,1,4-5,10-15H2,2-3H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyFJUTWCVPMLKPLN-WKKMNAASSA-N
MW383.53 g/mol
LogP4.14
Rot. Bonds6

About (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 11874730) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID11874730
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(OC)cc4)[C@H]3C[C@@H]12
InChIInChI=1S/C24H33NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h6-9,19-22,25H,1,4-5,10-15H2,2-3H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyFJUTWCVPMLKPLN-WKKMNAASSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][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

Related Compounds

3-[[(4-methoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3839437
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(2-phenylethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11873634
(3R,3aR,4aR,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7078248
(3S,3aS,4aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162999617
(3S,3aS,4aR,8aR,9aR)-3-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163072046
(3R,3aS,4aR,8aR,9aR)-3-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163072047
(3R,3aR,4aR,5R,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7078514
(3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25420967
8a-methyl-5-methylidene-3-[(2-methylpropylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 5124469
(3R,3aS,4aS,8aR,9aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163069572
(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 40640993
8a-methyl-5-methylidene-3-[(pyridin-3-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 4271074

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 11874730) is (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(OC)cc4)[C@H]3C[C@@H]12.
What is the InChIKey of (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is FJUTWCVPMLKPLN-WKKMNAASSA-N. The full InChI is InChI=1S/C24H33NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h6-9,19-22,25H,1,4-5,10-15H2,2-3H3/t19-,20-,21+,22-,24-/m1/s1.
What are the key properties of (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 383.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11874730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).