(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H19NO6 — CID 120627247

IUPAC(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H19NO6/c1-22-11-2-3-13(18)12(6-11)14(19)17-7-10-8-23-5-4-16(10,9-17)15(20)21/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,20,21)/t10-,16+/m0/s1
InChIKeyOSODPTTZOYWASJ-MGPLVRAMSA-N
MW321.33 g/mol
LogP0.96
Rot. Bonds3

About (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627247) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627247
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H19NO6/c1-22-11-2-3-13(18)12(6-11)14(19)17-7-10-8-23-5-4-16(10,9-17)15(20)21/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,20,21)/t10-,16+/m0/s1
InChIKeyOSODPTTZOYWASJ-MGPLVRAMSA-N
XLogP0.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627247) is (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1ccc(O)c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is OSODPTTZOYWASJ-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H19NO6/c1-22-11-2-3-13(18)12(6-11)14(19)17-7-10-8-23-5-4-16(10,9-17)15(20)21/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,20,21)/t10-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).