(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate

C66H95IN2O14 — CID 160945895

About (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate

(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate (PubChem CID 160945895) has the molecular formula C66H95IN2O14 and a molecular weight of 1267.39 g/mol. Its IUPAC name is (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate.

Molecular Properties

• Compound Name: (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate
• PubChem CID: 160945895
• Molecular Formula: C66H95IN2O14
• Molecular Weight: 1267.39 g/mol
• Exact Mass: 1266.58
• IUPAC Name: (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate
• SMILES: CCCCCCCCCCCOC(=O)OCI.CCCCCCCCCCCOC(=O)OCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.O=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C33H47NO7.C20H23NO4.C13H25IO3/c1-2-3-4-5-6-7-8-9-10-19-38-31(36)40-22-39-26-14-13-24-20-27-33(37)16-15-25(35)30-32(33,28(24)29(26)41-30)17-18-34(27)21-23-11-12-23;22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-2-3-4-5-6-7-8-9-10-11-16-13(15)17-12-14/h13-14,23,27,30,37H,2-12,15-22H2,1H3;3-4,11,15,18,22,24H,1-2,5-10H2;2-12H2,1H3/t27?,30-,32-,33+;15?,18-,19-,20+;/m00./s1
• InChIKey: SVCHJWYUEXYTSJ-ZVHDHTGPSA-N
• XLogP: 12.43
• TPSA: 200.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.39
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate?

The IUPAC name of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate (CID 160945895) is (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate.

What is the SMILES notation for (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate?

The canonical SMILES for (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate is CCCCCCCCCCCOC(=O)OCI.CCCCCCCCCCCOC(=O)OCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.O=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate?

The InChIKey is SVCHJWYUEXYTSJ-ZVHDHTGPSA-N. The full InChI is InChI=1S/C33H47NO7.C20H23NO4.C13H25IO3/c1-2-3-4-5-6-7-8-9-10-19-38-31(36)40-22-39-26-14-13-24-20-27-33(37)16-15-25(35)30-32(33,28(24)29(26)41-30)17-18-34(27)21-23-11-12-23;22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-2-3-4-5-6-7-8-9-10-11-16-13(15)17-12-14/h13-14,23,27,30,37H,2-12,15-22H2,1H3;3-4,11,15,18,22,24H,1-2,5-10H2;2-12H2,1H3/t27?,30-,32-,33+;15?,18-,19-,20+;/m00./s1.

What are the key properties of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate?

(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate has a molecular weight of 1267.39 g/mol, XLogP of 12.43, 28 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;iodomethyl undecyl carbonate is sourced from PubChem (CID 160945895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).