(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

C29H37NO5 — CID 40825612

IUPAC(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
SMILESCOc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC
InChIInChI=1S/C29H37NO5/c1-19-7-5-11-29(2)15-27-22(14-24(19)29)23(28(31)35-27)18-30(17-21-8-6-12-34-21)16-20-9-10-25(32-3)26(13-20)33-4/h6,8-10,12-14,19,22-23,27H,5,7,11,15-18H2,1-4H3/t19-,22+,23+,27+,29+/m0/s1
InChIKeyDIZRVTJKTGQHJC-QLNNSXCMSA-N
MW479.62 g/mol
LogP5.61
Rot. Bonds8

About (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

(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 (PubChem CID 40825612) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40825612
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name(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
SMILESCOc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC
InChIInChI=1S/C29H37NO5/c1-19-7-5-11-29(2)15-27-22(14-24(19)29)23(28(31)35-27)18-30(17-21-8-6-12-34-21)16-20-9-10-25(32-3)26(13-20)33-4/h6,8-10,12-14,19,22-23,27H,5,7,11,15-18H2,1-4H3/t19-,22+,23+,27+,29+/m0/s1
InChIKeyDIZRVTJKTGQHJC-QLNNSXCMSA-N
XLogP5.61
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[[(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
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
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CID 7069175
(3R,3aS,4aR,5R,8aR,9aR)-3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163077932
(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
(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
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CID 51666790
(3R,3aS,5R,8aS,9aR)-5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163072094
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC.
What is the InChIKey of (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?
The InChIKey is DIZRVTJKTGQHJC-QLNNSXCMSA-N. The full InChI is InChI=1S/C29H37NO5/c1-19-7-5-11-29(2)15-27-22(14-24(19)29)23(28(31)35-27)18-30(17-21-8-6-12-34-21)16-20-9-10-25(32-3)26(13-20)33-4/h6,8-10,12-14,19,22-23,27H,5,7,11,15-18H2,1-4H3/t19-,22+,23+,27+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40825612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).