(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H39NO5 — CID 51690398

IUPAC(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(CN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)C[C@@H](C)O)cc1OC
InChIInChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11-12,17-18,20-21,25,29H,6-7,10,13-16H2,1-5H3/t17-,18+,20+,21-,25+,27+/m0/s1
InChIKeyBEGSCXDXADKEKJ-UKDTUCQJSA-N
MW457.61 g/mol
LogP4.20
Rot. Bonds8

About (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 51690398) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID51690398
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(CN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)C[C@@H](C)O)cc1OC
InChIInChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11-12,17-18,20-21,25,29H,6-7,10,13-16H2,1-5H3/t17-,18+,20+,21-,25+,27+/m0/s1
InChIKeyBEGSCXDXADKEKJ-UKDTUCQJSA-N
XLogP4.20
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[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,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40825612
(3S,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 99979641
(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 40825393
(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 28923832
(3R,3aR,5S,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069175
2-[(1S)-2-[[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
CID 29145133
[(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-benzyl-methylazanium
CID 7091590
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(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
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4310439
(3S,3aR,5S,8aR,9aR)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11914194
(3R,3aS,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666790

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 51690398) is (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1ccc(CN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)C[C@@H](C)O)cc1OC.
What is the InChIKey of (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is BEGSCXDXADKEKJ-UKDTUCQJSA-N. The full InChI is InChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11-12,17-18,20-21,25,29H,6-7,10,13-16H2,1-5H3/t17-,18+,20+,21-,25+,27+/m0/s1.
What are the key properties of (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 457.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 51690398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).