[9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate

C35H46O11 — CID 74020939

About [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate

[9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate (PubChem CID 74020939) has the molecular formula C35H46O11 and a molecular weight of 642.74 g/mol. Its IUPAC name is [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate
• PubChem CID: 74020939
• Molecular Formula: C35H46O11
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.30
• IUPAC Name: [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C2C1(C)C1CC2OC4CC(c5ccoc5)C(C)(OC(C)=O)C4(O2)C1(C)C3O
• InChI: InChI=1S/C35H46O11/c1-9-17(2)30(39)44-24-14-23(42-18(3)36)31(5)16-41-27-28(31)32(24,6)22-13-26-43-25-12-21(20-10-11-40-15-20)34(8,45-19(4)37)35(25,46-26)33(22,7)29(27)38/h9-11,15,21-29,38H,12-14,16H2,1-8H3
• InChIKey: AKWPIYLLGRJFDT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate?

The IUPAC name of [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate (CID 74020939) is [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate?

The canonical SMILES for [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C2C1(C)C1CC2OC4CC(c5ccoc5)C(C)(OC(C)=O)C4(O2)C1(C)C3O.

What is the InChIKey of [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate?

The InChIKey is AKWPIYLLGRJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O11/c1-9-17(2)30(39)44-24-14-23(42-18(3)36)31(5)16-41-27-28(31)32(24,6)22-13-26-43-25-12-21(20-10-11-40-15-20)34(8,45-19(4)37)35(25,46-26)33(22,7)29(27)38/h9-11,15,21-29,38H,12-14,16H2,1-8H3.

What are the key properties of [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate?

[9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate has a molecular weight of 642.74 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 74020939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).