[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate

C33H37NO10 — CID 129184349

About [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate

[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate (PubChem CID 129184349) has the molecular formula C33H37NO10 and a molecular weight of 607.66 g/mol. Its IUPAC name is [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate
• PubChem CID: 129184349
• Molecular Formula: C33H37NO10
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.24
• IUPAC Name: [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate
• SMILES: C[C@H](O)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OC(C)(C)C)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1
• InChI: InChI=1S/C33H37NO10/c1-18(35)28(36)43-25(19-9-7-6-8-10-19)29(37)40-22-13-14-33(39)23-17-20-11-12-21(41-30(38)44-31(2,3)4)26-24(20)32(33,27(22)42-26)15-16-34(23)5/h6-13,18,23,25,27,35,39H,14-17H2,1-5H3/t18-,23+,25-,27-,32-,33+/m0/s1
• InChIKey: KCQHPKYILPBWJR-QPWKWGIWSA-N
• XLogP: 3.49
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate?

The IUPAC name of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate (CID 129184349) is [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate.

What is the SMILES notation for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate?

The canonical SMILES for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OC(C)(C)C)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.

What is the InChIKey of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate?

The InChIKey is KCQHPKYILPBWJR-QPWKWGIWSA-N. The full InChI is InChI=1S/C33H37NO10/c1-18(35)28(36)43-25(19-9-7-6-8-10-19)29(37)40-22-13-14-33(39)23-17-20-11-12-21(41-30(38)44-31(2,3)4)26-24(20)32(33,27(22)42-26)15-16-34(23)5/h6-13,18,23,25,27,35,39H,14-17H2,1-5H3/t18-,23+,25-,27-,32-,33+/m0/s1.

What are the key properties of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate?

[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate has a molecular weight of 607.66 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 129184349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).