(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H21NO6 — CID 120626825

IUPAC(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOCc1c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)oc2ccccc12
InChIInChI=1S/C19H21NO6/c1-24-10-14-13-4-2-3-5-15(13)26-16(14)17(21)20-8-12-9-25-7-6-19(12,11-20)18(22)23/h2-5,12H,6-11H2,1H3,(H,22,23)/t12-,19+/m0/s1
InChIKeyGMJFDNINFIKBPV-HXPMCKFVSA-N
MW359.38 g/mol
LogP2.14
Rot. Bonds4

About (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626825) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626825
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOCc1c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)oc2ccccc12
InChIInChI=1S/C19H21NO6/c1-24-10-14-13-4-2-3-5-15(13)26-16(14)17(21)20-8-12-9-25-7-6-19(12,11-20)18(22)23/h2-5,12H,6-11H2,1H3,(H,22,23)/t12-,19+/m0/s1
InChIKeyGMJFDNINFIKBPV-HXPMCKFVSA-N
XLogP2.14
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340489
4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]morpholine-2-carboxylic acid
CID 119238690
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 120744860
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627451
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626825) is (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COCc1c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)oc2ccccc12.
What is the InChIKey of (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is GMJFDNINFIKBPV-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-10-14-13-4-2-3-5-15(13)26-16(14)17(21)20-8-12-9-25-7-6-19(12,11-20)18(22)23/h2-5,12H,6-11H2,1H3,(H,22,23)/t12-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).