[3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium

C49H62O4P+ — CID 172636292

About [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium

[3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium (PubChem CID 172636292) has the molecular formula C49H62O4P+ and a molecular weight of 746.01 g/mol. Its IUPAC name is [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium
• PubChem CID: 172636292
• Molecular Formula: C49H62O4P+
• Molecular Weight: 746.01 g/mol
• Exact Mass: 745.44
• IUPAC Name: [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium
• SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](OC(=O)CC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@]12C)OO3
• InChI: InChI=1S/C49H62O4P/c1-35(2)36(3)22-23-37(4)42-24-25-43-46(42,5)29-27-44-47(6)30-26-38(34-48(47)31-32-49(43,44)53-52-48)51-45(50)28-33-54(39-16-10-7-11-17-39,40-18-12-8-13-19-40)41-20-14-9-15-21-41/h7-23,31-32,35-38,42-44H,24-30,33-34H2,1-6H3/q+1/b23-22+/t36-,37+,38-,42+,43+,44+,46+,47+,48+,49-/m0/s1
• InChIKey: UZGPTZSSAZZPEL-YTYTXTDTSA-N
• XLogP: 10.41
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.01
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium?

The IUPAC name of [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium (CID 172636292) is [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium.

What is the SMILES notation for [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium?

The canonical SMILES for [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](OC(=O)CC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@]12C)OO3.

What is the InChIKey of [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium?

The InChIKey is UZGPTZSSAZZPEL-YTYTXTDTSA-N. The full InChI is InChI=1S/C49H62O4P/c1-35(2)36(3)22-23-37(4)42-24-25-43-46(42,5)29-27-44-47(6)30-26-38(34-48(47)31-32-49(43,44)53-52-48)51-45(50)28-33-54(39-16-10-7-11-17-39,40-18-12-8-13-19-40)41-20-14-9-15-21-41/h7-23,31-32,35-38,42-44H,24-30,33-34H2,1-6H3/q+1/b23-22+/t36-,37+,38-,42+,43+,44+,46+,47+,48+,49-/m0/s1.

What are the key properties of [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium?

[3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium has a molecular weight of 746.01 g/mol, XLogP of 10.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium is sourced from PubChem (CID 172636292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).