[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate

C29H32N2O7 — CID 162851068

About [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate (PubChem CID 162851068) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate
• PubChem CID: 162851068
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc2c1CCN[C@H]2N)C3
• InChI: InChI=1S/C29H32N2O7/c1-14-10-19(32)24-21(35-14)13-20-18(25(24)33)12-22(28(2,3)37-20)36-27(34)29(4)23(38-29)11-15-6-5-7-17-16(15)8-9-31-26(17)30/h5-7,10,13,22-23,26,31,33H,8-9,11-12,30H2,1-4H3/t22-,23-,26-,29-/m1/s1
• InChIKey: AGCCQBFXXZCJJI-GHGYURFVSA-N
• XLogP: 2.94
• TPSA: 136.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate?

The IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate (CID 162851068) is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate.

What is the SMILES notation for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate?

The canonical SMILES for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc2c1CCN[C@H]2N)C3.

What is the InChIKey of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate?

The InChIKey is AGCCQBFXXZCJJI-GHGYURFVSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-14-10-19(32)24-21(35-14)13-20-18(25(24)33)12-22(28(2,3)37-20)36-27(34)29(4)23(38-29)11-15-6-5-7-17-16(15)8-9-31-26(17)30/h5-7,10,13,22-23,26,31,33H,8-9,11-12,30H2,1-4H3/t22-,23-,26-,29-/m1/s1.

What are the key properties of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate?

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 162851068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).