[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone

C18H21NO5 — CID 136587421

IUPAC[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2oc(C(=O)N3CCO[C@@H]4COCC[C@@H]43)c(C)c2c1
InChIInChI=1S/C18H21NO5/c1-11-13-9-12(21-2)3-4-15(13)24-17(11)18(20)19-6-8-23-16-10-22-7-5-14(16)19/h3-4,9,14,16H,5-8,10H2,1-2H3/t14-,16+/m0/s1
InChIKeyOEJKJYJBVSUNDX-GOEBONIOSA-N
MW331.37 g/mol
LogP2.38
Rot. Bonds2

About [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone

[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 136587421) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID136587421
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2oc(C(=O)N3CCO[C@@H]4COCC[C@@H]43)c(C)c2c1
InChIInChI=1S/C18H21NO5/c1-11-13-9-12(21-2)3-4-15(13)24-17(11)18(20)19-6-8-23-16-10-22-7-5-14(16)19/h3-4,9,14,16H,5-8,10H2,1-2H3/t14-,16+/m0/s1
InChIKeyOEJKJYJBVSUNDX-GOEBONIOSA-N
XLogP2.38
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 94487519
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 8502430
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9049227
1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-N-methylpiperidine-2-carboxamide
CID 51078232
2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211405
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 136587475
(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 97365768
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2469436
N-(2,6-dimethylpiperidin-1-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 3506352

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone (CID 136587421) is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone is COc1ccc2oc(C(=O)N3CCO[C@@H]4COCC[C@@H]43)c(C)c2c1.
What is the InChIKey of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is OEJKJYJBVSUNDX-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-13-9-12(21-2)3-4-15(13)24-17(11)18(20)19-6-8-23-16-10-22-7-5-14(16)19/h3-4,9,14,16H,5-8,10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 331.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 136587421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).