[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone

C18H25NO3 — CID 154811874

IUPAC[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
SMILESCC(C)c1cccc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c1
InChIInChI=1S/C18H25NO3/c1-13(2)14-4-3-5-15(8-14)17(21)19-9-16-6-7-22-12-18(16,10-19)11-20/h3-5,8,13,16,20H,6-7,9-12H2,1-2H3/t16-,18+/m0/s1
InChIKeyRPXSAZLGBAOFQJ-FUHWJXTLSA-N
MW303.40 g/mol
LogP2.28
Rot. Bonds3

About [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone

[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone (PubChem CID 154811874) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
PubChem CID154811874
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
SMILESCC(C)c1cccc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c1
InChIInChI=1S/C18H25NO3/c1-13(2)14-4-3-5-15(8-14)17(21)19-9-16-6-7-22-12-18(16,10-19)11-20/h3-5,8,13,16,20H,6-7,9-12H2,1-2H3/t16-,18+/m0/s1
InChIKeyRPXSAZLGBAOFQJ-FUHWJXTLSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone with MolForge

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Related Compounds

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-propan-2-ylphenyl)methanone
CID 162637817
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 154811332
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 154811745
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 162635765
(3-methylazetidin-1-yl)-(3-propan-2-ylphenyl)methanone
CID 176864496
(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154810434
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
(3-fluoroazetidin-1-yl)-(3-propan-2-ylphenyl)methanone
CID 145229880
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154811515
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 172657136
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
CID 154811689
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 154812000

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone?
The IUPAC name of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone (CID 154811874) is [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone.
What is the SMILES notation for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone?
The canonical SMILES for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone is CC(C)c1cccc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)c1.
What is the InChIKey of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone?
The InChIKey is RPXSAZLGBAOFQJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)14-4-3-5-15(8-14)17(21)19-9-16-6-7-22-12-18(16,10-19)11-20/h3-5,8,13,16,20H,6-7,9-12H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone?
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone has a molecular weight of 303.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone is sourced from PubChem (CID 154811874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).