(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C21H23NO6 — CID 137340489

IUPAC(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cc(COc2ccccc2)oc1C(=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C21H23NO6/c1-14-9-17(12-27-16-5-3-2-4-6-16)28-18(14)19(23)22-10-15-11-26-8-7-21(15,13-22)20(24)25/h2-6,9,15H,7-8,10-13H2,1H3,(H,24,25)/t15-,21+/m1/s1
InChIKeyPVFVCBDFOBKYLV-VFNWGFHPSA-N
MW385.42 g/mol
LogP2.73
Rot. Bonds5

About (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137340489) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137340489
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cc(COc2ccccc2)oc1C(=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C21H23NO6/c1-14-9-17(12-27-16-5-3-2-4-6-16)28-18(14)19(23)22-10-15-11-26-8-7-21(15,13-22)20(24)25/h2-6,9,15H,7-8,10-13H2,1H3,(H,24,25)/t15-,21+/m1/s1
InChIKeyPVFVCBDFOBKYLV-VFNWGFHPSA-N
XLogP2.73
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (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) is (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1cc(COc2ccccc2)oc1C(=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is PVFVCBDFOBKYLV-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14-9-17(12-27-16-5-3-2-4-6-16)28-18(14)19(23)22-10-15-11-26-8-7-21(15,13-22)20(24)25/h2-6,9,15H,7-8,10-13H2,1H3,(H,24,25)/t15-,21+/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).