1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate

C48H54O8 — CID 46886726

About 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate

1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate (PubChem CID 46886726) has the molecular formula C48H54O8 and a molecular weight of 758.95 g/mol. Its IUPAC name is 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate
• PubChem CID: 46886726
• Molecular Formula: C48H54O8
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.38
• IUPAC Name: 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate
• SMILES: CC(C)c1cc2c3c(c1OC(=O)c1ccccc1C(=O)Oc1c(C(C)C)cc4c5c1OC(=O)[C@]51CCCC(C)(C)C1CC4)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
• InChI: InChI=1S/C48H54O8/c1-25(2)31-23-27-15-17-33-45(5,6)19-11-21-47(33)35(27)39(55-43(47)51)37(31)53-41(49)29-13-9-10-14-30(29)42(50)54-38-32(26(3)4)24-28-16-18-34-46(7,8)20-12-22-48(34)36(28)40(38)56-44(48)52/h9-10,13-14,23-26,33-34H,11-12,15-22H2,1-8H3/t33-,34?,47+,48-/m0/s1
• InChIKey: ARPYIEXLQNYFBO-XCVKSZNASA-N
• XLogP: 10.23
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate?

The IUPAC name of 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate (CID 46886726) is 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate.

What is the SMILES notation for 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate?

The canonical SMILES for 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate is CC(C)c1cc2c3c(c1OC(=O)c1ccccc1C(=O)Oc1c(C(C)C)cc4c5c1OC(=O)[C@]51CCCC(C)(C)C1CC4)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2.

What is the InChIKey of 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate?

The InChIKey is ARPYIEXLQNYFBO-XCVKSZNASA-N. The full InChI is InChI=1S/C48H54O8/c1-25(2)31-23-27-15-17-33-45(5,6)19-11-21-47(33)35(27)39(55-43(47)51)37(31)53-41(49)29-13-9-10-14-30(29)42(50)54-38-32(26(3)4)24-28-16-18-34-46(7,8)20-12-22-48(34)36(28)40(38)56-44(48)52/h9-10,13-14,23-26,33-34H,11-12,15-22H2,1-8H3/t33-,34?,47+,48-/m0/s1.

What are the key properties of 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate?

1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate has a molecular weight of 758.95 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 46886726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).