(3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C26H37NO3 — CID 124837732

IUPAC(3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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](CN(CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3/t20-,21-,22+,23-,25-,26+/m1/s1
InChIKeyHTXWDJQLFQMPGP-PUFKYLQASA-N
MW411.59 g/mol
LogP4.53
Rot. Bonds6

About (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 124837732) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID124837732
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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](CN(CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3/t20-,21-,22+,23-,25-,26+/m1/s1
InChIKeyHTXWDJQLFQMPGP-PUFKYLQASA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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

(3S,3aR,8aR,9aR)-3-[[ethyl-[(2S)-2-hydroxy-2-phenylpropyl]amino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11873740
(3R,3aR,4aS,8aS,9aR)-3-[[[(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124794614
(3S,3aS,4aS,8aR,9aR)-3-[[[(3S,3aS,4aR,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 51704544
(3R,3aS,4aS,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 163068734
(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
(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
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876877
(3S,3aS,4aS,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163081137
[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 11876405
(3R,3aS,4aS,8aR,9aR)-3-[[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162870282
(3R,3aR,4aS,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7094541
(3S,3aS,4aR,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163082897

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 124837732) is (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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](CN(CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@@H]12.
What is the InChIKey of (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is HTXWDJQLFQMPGP-PUFKYLQASA-N. The full InChI is InChI=1S/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3/t20-,21-,22+,23-,25-,26+/m1/s1.
What are the key properties of (3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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 411.59 g/mol, XLogP of 4.53, 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-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]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 124837732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).