(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C23H31NO3 — CID 7002353

IUPAC(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H](NC[C@H]1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@@H](O)[C@@H]21)c1ccccc1
InChIInChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14-,15-,18+,19+,20+,21-,23+/m0/s1
InChIKeyYSIINEYFHDVBCW-YNWYFPDDSA-N
MW369.50 g/mol
LogP3.62
Rot. Bonds4

About (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 7002353) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID7002353
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Name(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H](NC[C@H]1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@@H](O)[C@@H]21)c1ccccc1
InChIInChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14-,15-,18+,19+,20+,21-,23+/m0/s1
InChIKeyYSIINEYFHDVBCW-YNWYFPDDSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7002355
(3S,3aR,4S,4aR,5R,9aR)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162968065
4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3648212
(3S,3aR,4R,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055851
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055849
(3aS,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131665214
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077289
4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4296196
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11875342
(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163076193
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6851168
2-[2-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
CID 4318093

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 7002353) is (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H](NC[C@H]1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@@H](O)[C@@H]21)c1ccccc1.
What is the InChIKey of (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is YSIINEYFHDVBCW-YNWYFPDDSA-N. The full InChI is InChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14-,15-,18+,19+,20+,21-,23+/m0/s1.
What are the key properties of (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 369.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).