[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone

C20H23NO5 — CID 137340401

IUPAC[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(CO)C3)o2)c1
InChIInChI=1S/C20H23NO5/c1-24-16-4-2-3-14(9-16)17-5-6-18(26-17)19(23)21-10-15-11-25-8-7-20(15,12-21)13-22/h2-6,9,15,22H,7-8,10-13H2,1H3/t15-,20-/m1/s1
InChIKeyPOOKQNKLYBLQMH-FOIQADDNSA-N
MW357.41 g/mol
LogP2.43
Rot. Bonds4

About [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone

[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone (PubChem CID 137340401) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
PubChem CID137340401
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(CO)C3)o2)c1
InChIInChI=1S/C20H23NO5/c1-24-16-4-2-3-14(9-16)17-5-6-18(26-17)19(23)21-10-15-11-25-8-7-20(15,12-21)13-22/h2-6,9,15,22H,7-8,10-13H2,1H3/t15-,20-/m1/s1
InChIKeyPOOKQNKLYBLQMH-FOIQADDNSA-N
XLogP2.43
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627714
2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 137343109
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
CID 137345766
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
CID 137344750
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
CID 137337654
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
CID 97132287
(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627881
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-methyl-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 137338526
(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627547
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 162635765

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone (CID 137340401) is [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone is COc1cccc(-c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(CO)C3)o2)c1.
What is the InChIKey of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone?
The InChIKey is POOKQNKLYBLQMH-FOIQADDNSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-16-4-2-3-14(9-16)17-5-6-18(26-17)19(23)21-10-15-11-25-8-7-20(15,12-21)13-22/h2-6,9,15,22H,7-8,10-13H2,1H3/t15-,20-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone?
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone has a molecular weight of 357.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone is sourced from PubChem (CID 137340401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).