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

C19H25NO4 — CID 154811332

IUPAC[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1OC
InChIInChI=1S/C19H25NO4/c1-3-4-14-9-15(5-6-17(14)23-2)18(22)20-10-16-7-8-24-13-19(16,11-20)12-21/h3,5-6,9,16,21H,1,4,7-8,10-13H2,2H3/t16-,19+/m0/s1
InChIKeyIFZHPFHJIQIDGU-QFBILLFUSA-N
MW331.41 g/mol
LogP1.89
Rot. Bonds5

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

[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone (PubChem CID 154811332) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
PubChem CID154811332
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1OC
InChIInChI=1S/C19H25NO4/c1-3-4-14-9-15(5-6-17(14)23-2)18(22)20-10-16-7-8-24-13-19(16,11-20)12-21/h3,5-6,9,16,21H,1,4,7-8,10-13H2,2H3/t16-,19+/m0/s1
InChIKeyIFZHPFHJIQIDGU-QFBILLFUSA-N
XLogP1.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142111
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142112
(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 90652685
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907
(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
CID 122558346
8a-benzyl-7-(4-methoxy-3-prop-2-enylbenzoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146044981
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-propan-2-ylphenyl)methanone
CID 162637817
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
[(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

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]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The IUPAC name of [(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) is [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone.
What is the SMILES notation for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The canonical SMILES for [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone is C=CCc1cc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1OC.
What is the InChIKey of [(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The InChIKey is IFZHPFHJIQIDGU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-4-14-9-15(5-6-17(14)23-2)18(22)20-10-16-7-8-24-13-19(16,11-20)12-21/h3,5-6,9,16,21H,1,4,7-8,10-13H2,2H3/t16-,19+/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]-(4-methoxy-3-prop-2-enylphenyl)methanone?
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone has a molecular weight of 331.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(4-methoxy-3-prop-2-enylphenyl)methanone is sourced from PubChem (CID 154811332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).