[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate

C52H62N2O10 — CID 164936745

About [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate

[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate (PubChem CID 164936745) has the molecular formula C52H62N2O10 and a molecular weight of 875.07 g/mol. Its IUPAC name is [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate.

Molecular Properties

• Compound Name: [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate
• PubChem CID: 164936745
• Molecular Formula: C52H62N2O10
• Molecular Weight: 875.07 g/mol
• Exact Mass: 874.44
• IUPAC Name: [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate
• SMILES: C=C1CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OCC5CCC(COC(=O)Oc6ccc7c8c6O[C@H]6C(=C)CC[C@@]9(O)[C@@H](C7)N(CC7CC7)CC[C@]869)CC5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C52H62N2O10/c1-29-15-17-51(57)39-23-35-11-13-37(43-41(35)49(51,45(29)63-43)19-21-53(39)25-31-3-4-31)61-47(55)59-27-33-7-9-34(10-8-33)28-60-48(56)62-38-14-12-36-24-40-52(58)18-16-30(2)46-50(52,42(36)44(38)64-46)20-22-54(40)26-32-5-6-32/h11-14,31-34,39-40,45-46,57-58H,1-10,15-28H2/t33?,34?,39-,40-,45+,46+,49+,50+,51-,52-/m1/s1
• InChIKey: HRSPUXFZYCMVKN-AVEGJBPGSA-N
• XLogP: 7.46
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.07
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate?

The IUPAC name of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate (CID 164936745) is [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate.

What is the SMILES notation for [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate?

The canonical SMILES for [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate is C=C1CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OCC5CCC(COC(=O)Oc6ccc7c8c6O[C@H]6C(=C)CC[C@@]9(O)[C@@H](C7)N(CC7CC7)CC[C@]869)CC5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate?

The InChIKey is HRSPUXFZYCMVKN-AVEGJBPGSA-N. The full InChI is InChI=1S/C52H62N2O10/c1-29-15-17-51(57)39-23-35-11-13-37(43-41(35)49(51,45(29)63-43)19-21-53(39)25-31-3-4-31)61-47(55)59-27-33-7-9-34(10-8-33)28-60-48(56)62-38-14-12-36-24-40-52(58)18-16-30(2)46-50(52,42(36)44(38)64-46)20-22-54(40)26-32-5-6-32/h11-14,31-34,39-40,45-46,57-58H,1-10,15-28H2/t33?,34?,39-,40-,45+,46+,49+,50+,51-,52-/m1/s1.

What are the key properties of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate?

[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate has a molecular weight of 875.07 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate is sourced from PubChem (CID 164936745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).