[(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]oxy dodecyl carbonate

C34H49NO6 — CID 175694204

About [(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]oxy dodecyl carbonate

[(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]oxy dodecyl carbonate (PubChem CID 175694204) has the molecular formula C34H49NO6 and a molecular weight of 567.77 g/mol. Its IUPAC name is [(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]oxy dodecyl carbonate.

Molecular Properties

• Compound Name: [(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]oxy dodecyl carbonate
• PubChem CID: 175694204
• Molecular Formula: C34H49NO6
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.36
• IUPAC Name: [(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]oxy dodecyl carbonate
• SMILES: C=C1CC[C@@]2(O)C3Cc4ccc(OOC(=O)OCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C34H49NO6/c1-3-4-5-6-7-8-9-10-11-12-21-38-32(36)41-40-27-16-15-26-22-28-34(37)18-17-24(2)31-33(34,29(26)30(27)39-31)19-20-35(28)23-25-13-14-25/h15-16,25,28,31,37H,2-14,17-23H2,1H3/t28?,31-,33-,34+/m0/s1
• InChIKey: ZWLHMPOSSHFJMI-LYZKUMOTSA-N
• XLogP: 7.17
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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]oxy dodecyl carbonate?

The IUPAC name of [(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]oxy dodecyl carbonate (CID 175694204) is [(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]oxy dodecyl carbonate.

What is the SMILES notation for [(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]oxy dodecyl carbonate?

The canonical SMILES for [(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]oxy dodecyl carbonate is C=C1CC[C@@]2(O)C3Cc4ccc(OOC(=O)OCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of [(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]oxy dodecyl carbonate?

The InChIKey is ZWLHMPOSSHFJMI-LYZKUMOTSA-N. The full InChI is InChI=1S/C34H49NO6/c1-3-4-5-6-7-8-9-10-11-12-21-38-32(36)41-40-27-16-15-26-22-28-34(37)18-17-24(2)31-33(34,29(26)30(27)39-31)19-20-35(28)23-25-13-14-25/h15-16,25,28,31,37H,2-14,17-23H2,1H3/t28?,31-,33-,34+/m0/s1.

What are the key properties of [(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]oxy dodecyl carbonate?

[(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]oxy dodecyl carbonate has a molecular weight of 567.77 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]oxy dodecyl carbonate is sourced from PubChem (CID 175694204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).