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

C22H33NO4 — CID 137338526

IUPAC1-[(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
SMILESCc1ccc(C(C)C)c(OC(C)(C)C(=O)N2C[C@@H]3COCC[C@]3(CO)C2)c1
InChIInChI=1S/C22H33NO4/c1-15(2)18-7-6-16(3)10-19(18)27-21(4,5)20(25)23-11-17-12-26-9-8-22(17,13-23)14-24/h6-7,10,15,17,24H,8-9,11-14H2,1-5H3/t17-,22-/m1/s1
InChIKeyBMJKYCNSFVCEEP-VGOFRKELSA-N
MW375.51 g/mol
LogP3.13
Rot. Bonds5

About 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

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 (PubChem CID 137338526) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID137338526
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name1-[(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
SMILESCc1ccc(C(C)C)c(OC(C)(C)C(=O)N2C[C@@H]3COCC[C@]3(CO)C2)c1
InChIInChI=1S/C22H33NO4/c1-15(2)18-7-6-16(3)10-19(18)27-21(4,5)20(25)23-11-17-12-26-9-8-22(17,13-23)14-24/h6-7,10,15,17,24H,8-9,11-14H2,1-5H3/t17-,22-/m1/s1
InChIKeyBMJKYCNSFVCEEP-VGOFRKELSA-N
XLogP3.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)C)c(OC(C)(C)C(=O)N2C[C@@H]3COCC[C@]3(CO)C2)c1.
What is the InChIKey of 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?
The InChIKey is BMJKYCNSFVCEEP-VGOFRKELSA-N. The full InChI is InChI=1S/C22H33NO4/c1-15(2)18-7-6-16(3)10-19(18)27-21(4,5)20(25)23-11-17-12-26-9-8-22(17,13-23)14-24/h6-7,10,15,17,24H,8-9,11-14H2,1-5H3/t17-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137338526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).