[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate

C33H37NO7 — CID 129211532

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate (PubChem CID 129211532) has the molecular formula C33H37NO7 and a molecular weight of 559.66 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate
• PubChem CID: 129211532
• Molecular Formula: C33H37NO7
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.26
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate
• SMILES: C=C(C[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1)[C@H](C)OC(C)=O
• InChI: InChI=1S/C33H37NO7/c1-19(20(2)39-21(3)35)17-24(22-9-7-6-8-10-22)31(36)40-26-13-14-33(37)27-18-23-11-12-25(38-5)29-28(23)32(33,30(26)41-29)15-16-34(27)4/h6-13,20,24,27,30,37H,1,14-18H2,2-5H3/t20-,24-,27+,30-,32-,33+/m0/s1
• InChIKey: WOWILXYYKWFTKL-UMTOTLBMSA-N
• XLogP: 4.20
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate (CID 129211532) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate?

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

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate?

The InChIKey is WOWILXYYKWFTKL-UMTOTLBMSA-N. The full InChI is InChI=1S/C33H37NO7/c1-19(20(2)39-21(3)35)17-24(22-9-7-6-8-10-22)31(36)40-26-13-14-33(37)27-18-23-11-12-25(38-5)29-28(23)32(33,30(26)41-29)15-16-34(27)4/h6-13,20,24,27,30,37H,1,14-18H2,2-5H3/t20-,24-,27+,30-,32-,33+/m0/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate?

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate has a molecular weight of 559.66 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S,5S)-5-acetyloxy-4-methylidene-2-phenylhexanoate is sourced from PubChem (CID 129211532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).