(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H35NO4 — CID 163143075

IUPAC(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]31)[C@@H]2C
InChIInChI=1S/C26H35NO4/c1-15-6-5-8-26(3)13-24-19(11-21(15)26)20(25(29)31-24)14-27-9-7-17-10-22(28)23(30-4)12-18(17)16(27)2/h10-12,15-16,19-20,24,28H,5-9,13-14H2,1-4H3/t15-,16-,19+,20-,24-,26+/m1/s1
InChIKeyKMOKUWPUBZQPDW-FLETVIPFSA-N
MW425.57 g/mol
LogP4.63
Rot. Bonds3

About (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163143075) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163143075
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]31)[C@@H]2C
InChIInChI=1S/C26H35NO4/c1-15-6-5-8-26(3)13-24-19(11-21(15)26)20(25(29)31-24)14-27-9-7-17-10-22(28)23(30-4)12-18(17)16(27)2/h10-12,15-16,19-20,24,28H,5-9,13-14H2,1-4H3/t15-,16-,19+,20-,24-,26+/m1/s1
InChIKeyKMOKUWPUBZQPDW-FLETVIPFSA-N
XLogP4.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

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
(3S,3aS,4aS,8aR,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075952
(3R,3aS,4aR,8aR,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075949
3-[(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3764099
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4839061
(3S,3aR,5S,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572733
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7075838
(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
(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
(3S,3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876792
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437
(3S,3aS,5S,8aR,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163078479

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163143075) is (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]31)[C@@H]2C.
What is the InChIKey of (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is KMOKUWPUBZQPDW-FLETVIPFSA-N. The full InChI is InChI=1S/C26H35NO4/c1-15-6-5-8-26(3)13-24-19(11-21(15)26)20(25(29)31-24)14-27-9-7-17-10-22(28)23(30-4)12-18(17)16(27)2/h10-12,15-16,19-20,24,28H,5-9,13-14H2,1-4H3/t15-,16-,19+,20-,24-,26+/m1/s1.
What are the key properties of (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 425.57 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163143075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).